(pyridin-3-ylmethyl)(1H-pyrrol-2-ylmethyl)amine

• ChemBase ID: 36150
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: [nH]1c(ccc1)CNCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNCc1ccc[nH]1
• InChI: InChI=1S/C11H13N3/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11/h1-7,13-14H,8-9H2
• InChIKey: LKZBAXQUEHAFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-ylmethyl)(1H-pyrrol-2-ylmethyl)amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)(1H-pyrrol-2-ylmethyl)amine
• Synonyms: (Pyridin-3-ylmethyl)(1H-pyrrol-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD12027503
• PubChem SID: 160999457
• PubChem CID: 25219888

CALCULATED PROPERTIES

• Acid pKa: 17.222622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5337203
• LogD (pH = 7.4): 0.19850938
• Log P: 1.0382806
• Molar Refractivity: 56.398 cm^3
• Polarizability: 21.952045 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false