(cyclohexylmethyl)(oxolan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 12983
• Molecular Formular: C12H24ClNO
• Molecular Mass: 233.77806
• Monoisotopic Mass: 233.15464207
• SMILES: C1CC(OC1)CNCC1CCCCC1.Cl
• Canonical SMILES: C1CCC(CC1)CNCC1CCCO1.Cl
• InChI: InChI=1S/C12H23NO.ClH/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12;/h11-13H,1-10H2;1H
• InChIKey: JCIYUSYZMWUGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethyl)(oxolan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (cyclohexylmethyl)(oxolan-2-ylmethyl)amine hydrochloride
• Synonyms: Cyclohexylmethyl-(tetrahydro-furan-2-ylmethyl)-amine hydrochloride

Database IDs

• CAS Number: 1048649-17-7
• MDL Number: MFCD03904906
• PubChem SID: 160976290
• PubChem CID: 17371092

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