4-(1-aminoethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 261204
• Molecular Formular: C10H17ClN2O2S
• Molecular Mass: 264.77218
• Monoisotopic Mass: 264.06992647
• SMILES: S(=O)(=O)(c1ccc(cc1)C(N)C)N(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N(C)C)N.Cl
• InChI: InChI=1S/C10H16N2O2S.ClH/c1-8(11)9-4-6-10(7-5-9)15(13,14)12(2)3;/h4-8H,11H2,1-3H3;1H
• InChIKey: MRKIKDNTSWAPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(1-aminoethyl)-N,N-dimethylbenzenesulfonamide hydrochloride
• Synonyms: 4-(1-aminoethyl)-N,N-dimethylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12912814
• PubChem SID: 164317114
• PubChem CID: 45791736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.421169
• LogD (pH = 7.4): -1.5003409
• Log P: 0.5689722
• Molar Refractivity: 60.9015 cm^3
• Polarizability: 24.488995 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%