{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 258180
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(Cc2ccc(cc2)CN)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)CN
• InChI: InChI=1S/C14H23N3/c1-2-16-7-9-17(10-8-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
• InChIKey: SAUDSDDZIRPWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-ethylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(4-ethylpiperazin-1-yl)methyl]phenyl}methanamine
• Synonyms: 4-(4-Ethylpiperazin-1-ylmethyl)benzylamine; 1-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}methanamine

Database IDs

• CAS Number: 914349-67-0
• MDL Number: MFCD06797801
• PubChem SID: 164314090
• PubChem CID: 16769448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6931367
• LogD (pH = 7.4): -2.019629
• Log P: 1.2443385
• Molar Refractivity: 73.8728 cm^3
• Polarizability: 28.95911 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%; 95+%; 97%