[(1-methyl-1H-pyrrol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 17318
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(n(ccc1)C)CNCc1cccnc1
• Canonical SMILES: Cn1cccc1CNCc1cccnc1
• InChI: InChI=1S/C12H15N3/c1-15-7-3-5-12(15)10-14-9-11-4-2-6-13-8-11/h2-8,14H,9-10H2,1H3
• InChIKey: ZDPBQFWFJFPRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrrol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-methylpyrrol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (1-Methyl-1H-pyrrol-2-ylmethyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD05740132
• PubChem SID: 160980625
• PubChem CID: 834383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.32734
• LogD (pH = 7.4): 0.40330464
• Log P: 1.2619567
• Molar Refractivity: 61.2947 cm^3
• Polarizability: 23.714151 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false