methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride

• ChemBase ID: 30995
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: n1(c(ccc1)CNC)C.Cl
• Canonical SMILES: CNCc1cccn1C.Cl
• InChI: InChI=1S/C7H12N2.ClH/c1-8-6-7-4-3-5-9(7)2;/h3-5,8H,6H2,1-2H3;1H
• InChIKey: XOUOXROTRVLQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506538
• PubChem SID: 160994302
• PubChem CID: 46736475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3490274
• LogD (pH = 7.4): -1.0071374
• Log P: 0.7551559
• Molar Refractivity: 38.839 cm^3
• Polarizability: 15.015824 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false