3-chloro-4-(3,5-dimethylpiperidin-1-yl)aniline

• ChemBase ID: 312199
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(c2c(cc(cc2)N)Cl)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C13H19ClN2/c1-9-5-10(2)8-16(7-9)13-4-3-11(15)6-12(13)14/h3-4,6,9-10H,5,7-8,15H2,1-2H3
• InChIKey: DEZBYVVELTVSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(3,5-dimethylpiperidin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(3,5-dimethylpiperidin-1-yl)aniline
• Synonyms: 3-chloro-4-(3,5-dimethyl-1-piperidinyl)aniline

Database IDs

• CAS Number: 85983-54-6
• MDL Number: MFCD08691848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2343485
• LogD (pH = 7.4): 3.433479
• Log P: 3.4367201
• Molar Refractivity: 71.077 cm^3
• Polarizability: 26.634617 Å^3
• Polar Surface Area: 29.26 Å^2