3-(1H-pyrrol-1-yl)propan-1-amine

• ChemBase ID: 308078
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1(cccc1)CCCN
• Canonical SMILES: NCCCn1cccc1
• InChI: InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7-8H2
• InChIKey: CNRYJJXBFLHSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(pyrrol-1-yl)propan-1-amine
• Synonyms: 3-(1H-pyrrol-1-yl)-1-propanamine

Database IDs

• CAS Number: 60794-90-3
• MDL Number: MFCD00958090

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.486121
• LogD (pH = 7.4): -2.1261814
• Log P: 0.5397819
• Molar Refractivity: 38.5287 cm^3
• Polarizability: 15.019496 Å^3
• Polar Surface Area: 30.95 Å^2