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

• ChemBase ID: 14499
• Molecular Formular: C15H26N2
• Molecular Mass: 234.38034
• Monoisotopic Mass: 234.20959884
• SMILES: c1(ccc(cc1)C(C)C)CNCCCN(C)C
• Canonical SMILES: CN(CCCNCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C15H26N2/c1-13(2)15-8-6-14(7-9-15)12-16-10-5-11-17(3)4/h6-9,13,16H,5,10-12H2,1-4H3
• InChIKey: LXCZXUDZZMKAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl]({[4-(propan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [3-(dimethylamino)propyl][(4-isopropylphenyl)methyl]amine
• Synonyms: N'-(4-Isopropyl-benzyl)-N,N-dimethyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD02127680
• PubChem SID: 160977806
• PubChem CID: 1983659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7988288
• LogD (pH = 7.4): -0.36754394
• Log P: 2.8552082
• Molar Refractivity: 76.3813 cm^3
• Polarizability: 29.955465 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false