N-(3-aminopropyl)-N-(propan-2-yl)methanesulfonamide

• ChemBase ID: 258387
• Molecular Formular: C7H18N2O2S
• Molecular Mass: 194.29502
• Monoisotopic Mass: 194.10889883
• SMILES: S(=O)(=O)(N(C(C)C)CCCN)C
• Canonical SMILES: NCCCN(S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C7H18N2O2S/c1-7(2)9(6-4-5-8)12(3,10)11/h7H,4-6,8H2,1-3H3
• InChIKey: NSJBOBJZLOSRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-(propan-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(3-aminopropyl)-N-isopropylmethanesulfonamide
• Synonyms: N-(3-aminopropyl)-N-isopropylmethanesulfonamide

Database IDs

• MDL Number: MFCD11165736
• PubChem SID: 164314297
• PubChem CID: 39870557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0600033
• LogD (pH = 7.4): -3.3349395
• Log P: -1.0515385
• Molar Refractivity: 49.8429 cm^3
• Polarizability: 20.48114 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%