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

• ChemBase ID: 312385
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: c1(ccc(cc1)CNCCC)C(C)C
• Canonical SMILES: CCCNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H21N/c1-4-9-14-10-12-5-7-13(8-6-12)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
• InChIKey: VVGSVYBBIVQOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(propan-2-yl)phenyl]methyl}(propyl)amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl](propyl)amine
• Synonyms: (4-isopropylbenzyl)propylamine

Database IDs

• CAS Number: 889950-02-1
• MDL Number: MFCD07411184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44014707
• LogD (pH = 7.4): 1.1871418
• Log P: 3.655934
• Molar Refractivity: 62.7694 cm^3
• Polarizability: 24.74758 Å^3
• Polar Surface Area: 12.03 Å^2