3-(aminomethyl)-N,N-bis(prop-2-en-1-yl)pyridin-2-amine

• ChemBase ID: 48435
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: c1(c(CN)cccn1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ncccc1CN)CC=C
• InChI: InChI=1S/C12H17N3/c1-3-8-15(9-4-2)12-11(10-13)6-5-7-14-12/h3-7H,1-2,8-10,13H2
• InChIKey: GBIGLMAIOXXKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N,N-bis(prop-2-en-1-yl)pyridin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)-N,N-bis(prop-2-en-1-yl)pyridin-2-amine
• Synonyms: N,N-Diallyl-3-(aminomethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13561871
• PubChem SID: 162053198
• PubChem CID: 53410653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80928415
• LogD (pH = 7.4): 0.7022191
• Log P: 2.0463428
• Molar Refractivity: 65.442 cm^3
• Polarizability: 24.531446 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false