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

• ChemBase ID: 30222
• Molecular Formular: C17H22ClN
• Molecular Mass: 275.81628
• Monoisotopic Mass: 275.14407739
• SMILES: c1(ccc(cc1)CNCc1ccccc1)C(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)CNCc1ccccc1)C.Cl
• InChI: InChI=1S/C17H21N.ClH/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;1H
• InChIKey: KPBWYMGCTYJARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02026487
• PubChem SID: 160993529
• PubChem CID: 11958747

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