(4-aminobutyl)(methyl)amine

• ChemBase ID: 173417
• Molecular Formular: C5H14N2
• Molecular Mass: 102.17806
• Monoisotopic Mass: 102.11569846
• SMILES: CNCCCCN
• Canonical SMILES: CNCCCCN
• InChI: InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
• InChIKey: RMIVMBYMDISYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutyl)(methyl)amine
• IUPAC Traditional name: N-methylputrescine
• Synonyms: (4-aminobutyl)(methyl)amine; N-Methylputrescine, DiHydrochloride; N-Methylbutane-1,4-diamine, Dihydrochloride

Database IDs

• CAS Number: 89690-09-5
• MDL Number: MFCD12783777
• PubChem SID: 164229327
• PubChem CID: 439791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.6713843
• LogD (pH = 7.4): -5.897311
• Log P: -0.41253987
• Molar Refractivity: 32.1532 cm^3
• Polarizability: 13.012255 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 168-169°C
• Hydrophobicity(logP): -0.818

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M294395

A key intermediate in the biosynthesis of Nicotine and the tropane alkaloids.

REFERENCES

• Leete, E., and McDonell, J.A.: J. Amer. Chem. Soc., 103, 658 (1981)