N-methyl-N-[(1S)-1-phenylethyl]formamide

• ChemBase ID: 3971
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N(C=O)(C)[C@@H](C)c1ccccc1
• Canonical SMILES: O=CN([C@H](c1ccccc1)C)C
• InChI: InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
• InChIKey: YYPINKULTUCCJA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1S)-1-phenylethyl]formamide
• IUPAC Traditional name: N-methyl-N-[(1S)-1-phenylethyl]formamide
• Synonyms: N-Methyl-N-(Methylbenzyl)Formamide

Database IDs

• PubChem SID: 160967406; 46505666
• PubChem CID: 444567

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5094129
• LogD (pH = 7.4): 1.5094132
• Log P: 1.5094132
• Molar Refractivity: 48.8002 cm^3
• Polarizability: 18.90341 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -2.02
• Solubility (Water): 1.56e+00 g/l

DETAILS

DrugBank - DB04379

Drug information: experimental