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N-METHYL-(TETRAHYDROFURAN-3-YLMETHYL)AMINE structure

N-METHYL-(TETRAHYDROFURAN-3-YLMETHYL)AMINE structure

N-METHYL-(TETRAHYDROFURAN-3-YLMETHYL)AMINE

: Iupac Name：N-methyl-1-(oxolan-3-yl)methanamine; CAS No.: 7179-93-3; Molecular Weight：115.17; Modify Date.: 2022-11-29 03:40

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1. Names and Identifiers

: 1.1 Name; N-METHYL-(TETRAHYDROFURAN-3-YLMETHYL)AMINE; 1.2 Synonyms; 3-Furanmethanamine, tetrahydro-N-methyl- methyl[(oxolan-3-yl)methyl]amine N-methyl(tetrahydrofuran-3-yl)methanamine N-Methyl-1-(tetrahydro-3-furanyl)methanamine N-methyl-1-(tetrahydrofuran-3-yl)methanamine N-Methyl-1-(tetrahydrofuran-3-yl)methylamine N-methyl-tetrahydrofuran-3-methylamine

1.3 CAS No.: 7179-93-3

1.4 CID: 16228714

1.5 Molecular Formula: C6H13NO (isomer)

1.6 Inchi: InChI=1S/C6H13NO/c1-7-4-6-2-3-8-5-6/h6-7H,2-5H2,1H3

1.7 InChIkey: ZUGRRINNTXSWBR-UHFFFAOYSA-N

1.8 Canonical Smiles: CNCC1CCOC1

1.9 Isomers Smiles: CNCC1CCOC1

2. Properties

2.1 Density: 0.913

2.1 Boiling point: 154.865°C at 760 mmHg

2.1 Refractive index: 1.436

2.1 Flash Point: 51.794°C

2.1 PSA: 21.26000

2.1 logP: 0.63320

2.1 pKa: 10.22±0.10(Predicted)

3. Computational chemical data

Molecular Weight: 115.17g/mol
Molecular Formula: C₆H₁₃NO
Compound Is Canonicalized: True
XLogP3-AA: 0
Exact Mass: 115.099714038
Monoisotopic Mass: 115.099714038
Complexity: 65.5
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 21.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDhgAYCAALABAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAgAAGAAAGEAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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N-Methyl(tetrahydrofuran-3-yl)methanamine

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 Refractive index; 2.1 Flash Point; 2.1 PSA; 2.1 logP; 2.1 pKa

3.Computational chemical data

4.Recommended Suppliers