3-(pyrrolidin-1-yl)butan-1-amine

• ChemBase ID: 58217
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(C(CCN)C)CCCC1
• Canonical SMILES: NCCC(N1CCCC1)C
• InChI: InChI=1S/C8H18N2/c1-8(4-5-9)10-6-2-3-7-10/h8H,2-7,9H2,1H3
• InChIKey: SPZQIRUEJFYSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)butan-1-amine
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)butan-1-amine
• Synonyms: (3-Pyrrolidin-1-ylbutyl)amine; 3-(1-pyrrolidinyl)-1-butanamine

Database IDs

• CAS Number: 893644-50-3
• MDL Number: MFCD08700480
• PubChem SID: 162062980
• PubChem CID: 23005513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0400743
• LogD (pH = 7.4): -4.27687
• Log P: 0.27551788
• Molar Refractivity: 44.7631 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false