benzyl({[4-(propan-2-yl)phenyl]methyl})amine

• ChemBase ID: 13172
• Molecular Formular: C17H21N
• Molecular Mass: 239.35534
• Monoisotopic Mass: 239.16739968
• SMILES: c1cccc(c1)CNCc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1ccccc1)C
• InChI: InChI=1S/C17H21N/c1-14(2)17-10-8-16(9-11-17)13-18-12-15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3
• InChIKey: WXMQWRUCKUXXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[4-(propan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: benzyl[(4-isopropylphenyl)methyl]amine
• Synonyms: Benzyl-(4-isopropyl-benzyl)-amine

Database IDs

• CAS Number: 346700-52-5
• MDL Number: MFCD01445305
• PubChem SID: 160976479
• PubChem CID: 1219575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4031346
• LogD (pH = 7.4): 2.7602067
• Log P: 4.5010767
• Molar Refractivity: 78.1094 cm^3
• Polarizability: 30.697918 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false