N-[(1R)-1-phenylpropyl]formamide

• ChemBase ID: 5084
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)N[C@H](CC)c1ccccc1
• Canonical SMILES: CC[C@H](c1ccccc1)NC=O
• InChI: InChI=1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1
• InChIKey: UERJGKDKJBSKQN-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-phenylpropyl]formamide
• IUPAC Traditional name: N-[(1R)-1-phenylpropyl]formamide
• Synonyms: N-(1-PHENYL-PROPYL)-FORMAMIDE

Database IDs

• PubChem SID: 160968515; 99443907
• PubChem CID: 446532

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.143942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8082591
• LogD (pH = 7.4): 1.8082596
• Log P: 1.8082596
• Molar Refractivity: 48.4275 cm^3
• Polarizability: 18.903402 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -2.31
• Solubility (Water): 7.92e-01 g/l

DETAILS

DrugBank - DB07436

Drug information: experimental