(cyclohexylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 29051
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: O1C(CNCC2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)CNCC1CCCO1
• InChI: InChI=1S/C12H23NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h11-13H,1-10H2
• InChIKey: FVMLUSPSOHJPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (cyclohexylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: N-(Cyclohexylmethyl)(tetrahydro-2-furanyl)-methanamine; (cyclohexylmethyl)(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 356540-19-7
• MDL Number: MFCD03211374
• PubChem SID: 160992358
• PubChem CID: 3144577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8898382
• LogD (pH = 7.4): -0.38905576
• Log P: 2.3399937
• Molar Refractivity: 58.6931 cm^3
• Polarizability: 23.599113 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false