4-chloro-N-(2-methylpropyl)aniline hydrochloride

• ChemBase ID: 238808
• Molecular Formular: C10H15Cl2N
• Molecular Mass: 220.1388
• Monoisotopic Mass: 219.05815485
• SMILES: N(c1ccc(Cl)cc1)CC(C)C.Cl
• Canonical SMILES: CC(CNc1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C10H14ClN.ClH/c1-8(2)7-12-10-5-3-9(11)4-6-10;/h3-6,8,12H,7H2,1-2H3;1H
• InChIKey: SBLQGEKJSSHPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-methylpropyl)aniline hydrochloride
• IUPAC Traditional name: 4-chloro-N-(2-methylpropyl)aniline hydrochloride
• Synonyms: 4-chloro-N-(2-methylpropyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD22378636
• PubChem SID: 164294718
• PubChem CID: 71756235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2129524
• LogD (pH = 7.4): 3.2932453
• Log P: 3.2943718
• Molar Refractivity: 54.8008 cm^3
• Polarizability: 20.684017 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 4.113

Product Information

• Purity: 95%