2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 272107
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(c2c(c(ccc2)C)C)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C14H23N3/c1-12-4-3-5-14(13(12)2)17-10-8-16(7-6-15)9-11-17/h3-5H,6-11,15H2,1-2H3
• InChIKey: XBLQGJHCMWDBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD09723208
• PubChem SID: 164328017
• PubChem CID: 4521453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2544962
• LogD (pH = 7.4): 0.1985562
• Log P: 2.1582682
• Molar Refractivity: 74.5689 cm^3
• Polarizability: 28.403696 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%