methyl[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase ID: 24447
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CCCNC)CCCC1
• Canonical SMILES: CNCCCN1CCCC1
• InChI: InChI=1S/C8H18N2/c1-9-5-4-8-10-6-2-3-7-10/h9H,2-8H2,1H3
• InChIKey: PBKBNZLWSVHLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(pyrrolidin-1-yl)propyl]amine
• Synonyms: N-methyl-3-pyrrolidin-1-ylpropan-1-amine; N-Methyl-3-(1-pyrrolidinyl)-1-propanamine

Database IDs

• CAS Number: 99114-68-8
• MDL Number: MFCD09055238
• PubChem SID: 160987754
• PubChem CID: 14975128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.794839
• LogD (pH = 7.4): -3.7213554
• Log P: 0.29152325
• Molar Refractivity: 45.1189 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false