1-(pyrrolidin-1-ylmethyl)cyclohexan-1-amine

• ChemBase ID: 17211
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: C1(CCCCC1)(N)CN1CCCC1
• Canonical SMILES: NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C11H22N2/c12-11(6-2-1-3-7-11)10-13-8-4-5-9-13/h1-10,12H2
• InChIKey: FFNSNUBYKYSWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-ylmethyl)cyclohexan-1-amine
• IUPAC Traditional name: 1-(pyrrolidin-1-ylmethyl)cyclohexan-1-amine
• Synonyms: 1-Pyrrolidin-1-ylmethyl-cyclohexylamine; 1-(pyrrolidin-1-ylmethyl)cyclohexanamine

Database IDs

• CAS Number: 876717-44-1
• MDL Number: MFCD06751855
• PubChem SID: 160980518
• PubChem CID: 3159681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9966912
• LogD (pH = 7.4): -1.8651408
• Log P: 1.5220224
• Molar Refractivity: 56.3827 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false