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

• ChemBase ID: 30412
• Molecular Formular: C15H28Cl2N2
• Molecular Mass: 307.30222
• Monoisotopic Mass: 306.16295427
• SMILES: c1(ccc(cc1)CNCCCN(C)C)C(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNCc1ccc(cc1)C(C)C)C.Cl.Cl
• InChI: InChI=1S/C15H26N2.2ClH/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;2*1H
• InChIKey: RYIBIRBEDPCOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07169820
• PubChem SID: 160993719
• PubChem CID: 17331865

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