(3-aminopropyl)(benzyl)amine

• ChemBase ID: 24330
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: N(CCCN)Cc1ccccc1
• Canonical SMILES: NCCCNCc1ccccc1
• InChI: InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2
• InChIKey: RFLHDXQRFPJPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(benzyl)amine
• IUPAC Traditional name: (3-aminopropyl)(benzyl)amine
• Synonyms: N1-Benzyl-1,3-propanediamine; N1-Benzylpropane-1,3-diamine

Database IDs

• CAS Number: 13910-48-0
• MDL Number: MFCD00274361
• PubChem SID: 160987637
• PubChem CID: 83811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.0977573
• LogD (pH = 7.4): -3.0845945
• Log P: 0.79457057
• Molar Refractivity: 52.1212 cm^3
• Polarizability: 20.803844 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%