(3-aminopropyl)(benzyl)methylamine

• ChemBase ID: 24390
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: N(Cc1ccccc1)(CCCN)C
• Canonical SMILES: NCCCN(Cc1ccccc1)C
• InChI: InChI=1S/C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3
• InChIKey: LZQYISZOMMPPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(benzyl)methylamine
• IUPAC Traditional name: (3-aminopropyl)(benzyl)methylamine
• Synonyms: N-(3-aminopropyl)-N-benzyl-N-methylamine; (3-aminopropyl)benzyl(methyl)amine; N1-Benzyl-N1-methyl-1,3-propanediamine

Database IDs

• CAS Number: 13910-49-1
• MDL Number: MFCD03001135
• PubChem SID: 160987697
• PubChem CID: 4962836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.540019
• LogD (pH = 7.4): -2.3452587
• Log P: 1.1776185
• Molar Refractivity: 57.4159 cm^3
• Polarizability: 22.650854 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%