N-[4-(1-aminoethyl)phenyl]propanamide

• ChemBase ID: 257022
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)C(N)C
• InChI: InChI=1S/C11H16N2O/c1-3-11(14)13-10-6-4-9(5-7-10)8(2)12/h4-8H,3,12H2,1-2H3,(H,13,14)
• InChIKey: BWTIUPUITBLRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-aminoethyl)phenyl]propanamide
• IUPAC Traditional name: N-[4-(1-aminoethyl)phenyl]propanamide
• Synonyms: N-[4-(1-aminoethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD09730202
• PubChem SID: 164312932
• PubChem CID: 16783490

CALCULATED PROPERTIES

• Acid pKa: 14.196463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5506607
• LogD (pH = 7.4): -0.774157
• Log P: 1.4538355
• Molar Refractivity: 58.4401 cm^3
• Polarizability: 22.25836 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%