4-[(2-aminoethyl)amino]-1-phenylbutan-1-one

• ChemBase ID: 73513
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: O=C(c1ccccc1)CCCNCCN
• Canonical SMILES: NCCNCCCC(=O)c1ccccc1
• InChI: InChI=1S/C12H18N2O/c13-8-10-14-9-4-7-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10,13H2
• InChIKey: YPVRJHARGFOWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)amino]-1-phenylbutan-1-one
• IUPAC Traditional name: 4-[(2-aminoethyl)amino]-1-phenylbutan-1-one
• Synonyms: 4-(2-Aminoethylamino)-1-phenylbutan-1-one

Database IDs

• CAS Number: 141809-45-2
• MDL Number: MFCD01656210
• PubChem SID: 162038432
• PubChem CID: 86428

CALCULATED PROPERTIES

• Acid pKa: 16.38579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8842244
• LogD (pH = 7.4): -1.8427551
• Log P: 0.76803404
• Molar Refractivity: 61.9993 cm^3
• Polarizability: 24.49976 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive