2-(aminomethyl)-N,N-bis(prop-2-en-1-yl)aniline

• ChemBase ID: 49102
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: c1(c(CN)cccc1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ccccc1CN)CC=C
• InChI: InChI=1S/C13H18N2/c1-3-9-15(10-4-2)13-8-6-5-7-12(13)11-14/h3-8H,1-2,9-11,14H2
• InChIKey: KJKXOWKNEPOJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N,N-bis(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 2-(aminomethyl)-N,N-bis(prop-2-en-1-yl)aniline
• Synonyms: N,N-Diallyl-2-(aminomethyl)aniline

Database IDs

• MDL Number: MFCD13562319
• PubChem SID: 162053865
• PubChem CID: 53410648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25290036
• LogD (pH = 7.4): 1.0090352
• Log P: 2.6695578
• Molar Refractivity: 67.2854 cm^3
• Polarizability: 25.474165 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false