(3-aminopropyl)(benzyl)ethylamine

• ChemBase ID: 16631
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(CN(CCCN)CC)ccccc1
• Canonical SMILES: NCCCN(Cc1ccccc1)CC
• InChI: InChI=1S/C12H20N2/c1-2-14(10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,13H2,1H3
• InChIKey: VBARFWGILFILHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(benzyl)ethylamine
• IUPAC Traditional name: (3-aminopropyl)(benzyl)ethylamine
• Synonyms: N*1*-Benzyl-N*1*-ethyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD03030358
• PubChem SID: 160979938
• PubChem CID: 3146826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.389013
• LogD (pH = 7.4): -2.2347944
• Log P: 1.5344265
• Molar Refractivity: 62.1645 cm^3
• Polarizability: 24.497894 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false