N-(2-aminoethyl)-N-methylmethanesulfonamide hydrochloride

• ChemBase ID: 55130
• Molecular Formular: C4H13ClN2O2S
• Molecular Mass: 188.67622
• Monoisotopic Mass: 188.03862635
• SMILES: N(CCN)(C)S(=O)(=O)C.Cl
• Canonical SMILES: NCCN(S(=O)(=O)C)C.Cl
• InChI: InChI=1S/C4H12N2O2S.ClH/c1-6(4-3-5)9(2,7)8;/h3-5H2,1-2H3;1H
• InChIKey: XFDMJZRNRCNOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-methylmethanesulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-N-methylmethanesulfonamide hydrochloride
• Synonyms: N-(2-Aminoethyl)-N-methylmethanesulfonamide hydrochloride

Database IDs

• CAS Number: 778572-84-2
• MDL Number: MFCD18205944
• PubChem SID: 162059893
• PubChem CID: 54759137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.819799
• LogD (pH = 7.4): -3.6001801
• Log P: -1.8848811
• Molar Refractivity: 35.8101 cm^3
• Polarizability: 14.991998 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false