(butan-2-yl)[(2-chlorophenyl)methyl]amine hydrochloride

• ChemBase ID: 21502
• Molecular Formular: C11H17Cl2N
• Molecular Mass: 234.16538
• Monoisotopic Mass: 233.07380491
• SMILES: c1(CNC(CC)C)c(Cl)cccc1.Cl
• Canonical SMILES: CCC(NCc1ccccc1Cl)C.Cl
• InChI: InChI=1S/C11H16ClN.ClH/c1-3-9(2)13-8-10-6-4-5-7-11(10)12;/h4-7,9,13H,3,8H2,1-2H3;1H
• InChIKey: NRYYEXPSHPVLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(2-chlorophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [(2-chlorophenyl)methyl](sec-butyl)amine hydrochloride
• Synonyms: N-(2-Chlorobenzyl)-2-butanamine hydrochloride

Database IDs

• MDL Number: MFCD07110294
• PubChem SID: 160984809
• PubChem CID: 16641297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33081743
• LogD (pH = 7.4): 1.6812118
• Log P: 3.4315448
• Molar Refractivity: 57.8022 cm^3
• Polarizability: 22.933558 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false