4-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine

• ChemBase ID: 238892
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: c1(cc(ccc1NCC1CCCCC1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)NCC1CCCCC1
• InChI: InChI=1S/C13H19ClN2/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9,15H2
• InChIKey: ABLGOPFXJDHFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
• Synonyms: 4-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12166789
• PubChem SID: 164294802
• PubChem CID: 43371541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2130926
• LogD (pH = 7.4): 3.3336492
• Log P: 3.3354259
• Molar Refractivity: 71.502 cm^3
• Polarizability: 26.620678 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.163

Product Information

• Purity: 95%