N-[(2S)-octan-2-yl]formamide

• ChemBase ID: 1891
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: CCCCCC[C@H](C)NC=O
• Canonical SMILES: CCCCCC[C@@H](NC=O)C
• InChI: InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1
• InChIKey: YWFHDUFNGSJLTL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-octan-2-yl]formamide
• IUPAC Traditional name: @N-1-methylheptylformamide
• Synonyms: N-1-Methylheptylformamide

Database IDs

• PubChem SID: 46504613; 160965346
• PubChem CID: 5288319

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.792318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2188683
• LogD (pH = 7.4): 2.218869
• Log P: 2.218869
• Molar Refractivity: 46.9675 cm^3
• Polarizability: 18.514233 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.66
• LOG S: -2.31
• Solubility (Water): 7.62e-01 g/l

DETAILS

DrugBank - DB02131

Drug information: experimental