(3-aminopropyl)(1-phenylethyl)amine

• ChemBase ID: 24343
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(C(NCCCN)C)ccccc1
• Canonical SMILES: NCCCNC(c1ccccc1)C
• InChI: InChI=1S/C11H18N2/c1-10(13-9-5-8-12)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9,12H2,1H3
• InChIKey: NQONXAAXIFYYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(1-phenylethyl)amine
• IUPAC Traditional name: (3-aminopropyl)(1-phenylethyl)amine
• Synonyms: N1-(1-Phenylethyl)-1,3-propanediamine

Database IDs

• MDL Number: MFCD03596779
• PubChem SID: 160987650
• PubChem CID: 12900279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.717249
• LogD (pH = 7.4): -2.7399
• Log P: 1.2111456
• Molar Refractivity: 56.54 cm^3
• Polarizability: 22.65042 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