1-(3-aminophenyl)-N-butyl-N-methylmethanesulfonamide hydrochloride

• ChemBase ID: 243848
• Molecular Formular: C12H21ClN2O2S
• Molecular Mass: 292.82534
• Monoisotopic Mass: 292.1012266
• SMILES: S(=O)(=O)(N(CCCC)C)Cc1cc(N)ccc1.Cl
• Canonical SMILES: CCCCN(S(=O)(=O)Cc1cccc(c1)N)C.Cl
• InChI: InChI=1S/C12H20N2O2S.ClH/c1-3-4-8-14(2)17(15,16)10-11-6-5-7-12(13)9-11;/h5-7,9H,3-4,8,10,13H2,1-2H3;1H
• InChIKey: XRNQZVHWQYEGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-N-butyl-N-methylmethanesulfonamide hydrochloride
• IUPAC Traditional name: 1-(3-aminophenyl)-N-butyl-N-methylmethanesulfonamide hydrochloride
• Synonyms: 1-(3-aminophenyl)-N-butyl-N-methylmethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22628389
• PubChem SID: 164299758
• PubChem CID: 71757357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2677057
• LogD (pH = 7.4): 1.2835324
• Log P: 1.283738
• Molar Refractivity: 71.1707 cm^3
• Polarizability: 27.825205 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%