3-amino-1-(4-benzylpiperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48798
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: N1(C(=O)CCN)CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c15-7-6-14(18)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13;/h1-5H,6-12,15H2;1H
• InChIKey: OMYZGZSCHGJRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-benzylpiperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-benzylpiperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-(4-benzyl-1-piperazinyl)-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562048
• PubChem SID: 162053561
• PubChem CID: 56831837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2453284
• LogD (pH = 7.4): -1.5887401
• Log P: 0.3015394
• Molar Refractivity: 72.9811 cm^3
• Polarizability: 28.596487 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false