(3-aminobutyl)[(3-chlorophenyl)methyl]methylamine dihydrochloride

• ChemBase ID: 272775
• Molecular Formular: C12H21Cl3N2
• Molecular Mass: 299.66754
• Monoisotopic Mass: 298.07703172
• SMILES: c1(CN(CCC(N)C)C)cc(Cl)ccc1.Cl.Cl
• Canonical SMILES: CN(Cc1cccc(c1)Cl)CCC(N)C.Cl.Cl
• InChI: InChI=1S/C12H19ClN2.2ClH/c1-10(14)6-7-15(2)9-11-4-3-5-12(13)8-11;;/h3-5,8,10H,6-7,9,14H2,1-2H3;2*1H
• InChIKey: YHEFYRUAOLAAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminobutyl)[(3-chlorophenyl)methyl]methylamine dihydrochloride
• IUPAC Traditional name: (3-aminobutyl)[(3-chlorophenyl)methyl]methylamine dihydrochloride
• Synonyms: (3-aminobutyl)[(3-chlorophenyl)methyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD18380755
• PubChem SID: 164328685
• PubChem CID: 50988303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.318776
• LogD (pH = 7.4): -1.2445045
• Log P: 2.1982381
• Molar Refractivity: 66.6395 cm^3
• Polarizability: 26.29799 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%