N-(1H-pyrrol-2-ylmethyl)cyclopropanamine

• ChemBase ID: 36149
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: [nH]1c(ccc1)CNC1CC1
• Canonical SMILES: c1ccc([nH]1)CNC1CC1
• InChI: InChI=1S/C8H12N2/c1-2-8(9-5-1)6-10-7-3-4-7/h1-2,5,7,9-10H,3-4,6H2
• InChIKey: AZRNVXUHFUBPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrrol-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(1H-pyrrol-2-ylmethyl)cyclopropanamine
• Synonyms: N-(1H-Pyrrol-2-ylmethyl)cyclopropanamine

Database IDs

• MDL Number: MFCD12027502
• PubChem SID: 160999456
• PubChem CID: 25219887

CALCULATED PROPERTIES

• Acid pKa: 17.22265
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0330806
• LogD (pH = 7.4): -0.5496482
• Log P: 0.99704444
• Molar Refractivity: 41.1535 cm^3
• Polarizability: 16.207493 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false