3-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one hydrochloride

• ChemBase ID: 257095
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: N1(C(=O)CCN)CCN(c2cc(ccc2)C)CC1.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1cccc(c1)C.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15;/h2-4,11H,5-10,15H2,1H3;1H
• InChIKey: GZWYNNBQYTXGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one hydrochloride
• Synonyms: 3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11505380
• PubChem SID: 164313005
• PubChem CID: 43810679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9577893
• LogD (pH = 7.4): -0.72977376
• Log P: 0.98160785
• Molar Refractivity: 73.9082 cm^3
• Polarizability: 28.130054 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.604

Product Information

• Purity: 95%