3-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 15218
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1(CN2CCCC2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C11H16N2/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
• InChIKey: RZDBCURLSQNEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)aniline; 3-[(pyrrolidin-1-yl)methyl]aniline
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 3-Pyrrolidin-1-ylmethyl-phenylamine; 3-(pyrrolidin-1-ylmethyl)aniline

Database IDs

• CAS Number: 183365-31-3
• MDL Number: MFCD04114504
• PubChem SID: 160978525
• PubChem CID: 1096407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9170853
• LogD (pH = 7.4): -0.6999568
• Log P: 1.4915141
• Molar Refractivity: 56.8421 cm^3
• Polarizability: 21.502064 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%