4-(pyrrolidin-1-yl)aniline

• ChemBase ID: 30792
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: N1(c2ccc(N)cc2)CCCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C10H14N2/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8,11H2
• InChIKey: URAARCWOADCWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)pyrrolidine; 4-(Pyrrolidin-1-yl)aniline; 4-(1-Pyrrolidinyl)aniline; 4-Pyrrolidin-1-yl-phenylamine

Database IDs

• CAS Number: 2632-65-7
• MDL Number: MFCD00156245
• PubChem SID: 160994099
• PubChem CID: 808841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26708993
• LogD (pH = 7.4): 1.5420088
• Log P: 1.6581612
• Molar Refractivity: 52.728 cm^3
• Polarizability: 19.257498 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34 °C
• Partition Coefficient: 1.681

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%