[4-(4-methylpiperazine-1-carbonyl)phenyl]methanamine

• ChemBase ID: 258260
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H19N3O/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12/h2-5H,6-10,14H2,1H3
• InChIKey: ZWBSRIFTHJGMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazine-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(4-methylpiperazine-1-carbonyl)phenyl]methanamine
• Synonyms: 1-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444570
• PubChem SID: 164314170
• PubChem CID: 16228053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1083465
• LogD (pH = 7.4): -1.8097569
• Log P: 0.24412626
• Molar Refractivity: 69.4533 cm^3
• Polarizability: 26.529095 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%