4-[(4-ethylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 14691
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(Cc2ccc(cc2)N)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H21N3/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11,14H2,1H3
• InChIKey: VVTIATCVLPUOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(4-ethylpiperazin-1-yl)methyl]aniline
• Synonyms: 4-(4-Ethylpiperazin-1-ylmethyl)phenylamine; 4-[(4-ethylpiperazin-1-yl)methyl]aniline; 4-(4-Ethyl-piperazin-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 611225-86-6
• MDL Number: MFCD05237186
• PubChem SID: 160977998
• PubChem CID: 1084996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7525501
• LogD (pH = 7.4): -0.030415189
• Log P: 1.2896441
• Molar Refractivity: 70.0998 cm^3
• Polarizability: 26.714642 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.752

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%