4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol

C14H20ClNO — CID 106122675

IUPAC4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
SMILESOc1ccc(CNCC2CCCC(Cl)C2)cc1
InChIInChI=1S/C14H20ClNO/c15-13-3-1-2-12(8-13)10-16-9-11-4-6-14(17)7-5-11/h4-7,12-13,16-17H,1-3,8-10H2
InChIKeyQHWCNNKQCZAYLE-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.28
Rot. Bonds4

About 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol

4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol (PubChem CID 106122675) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
PubChem CID106122675
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
SMILESOc1ccc(CNCC2CCCC(Cl)C2)cc1
InChIInChI=1S/C14H20ClNO/c15-13-3-1-2-12(8-13)10-16-9-11-4-6-14(17)7-5-11/h4-7,12-13,16-17H,1-3,8-10H2
InChIKeyQHWCNNKQCZAYLE-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol?
The IUPAC name of 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol (CID 106122675) is 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol?
The canonical SMILES for 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol is Oc1ccc(CNCC2CCCC(Cl)C2)cc1.
What is the InChIKey of 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol?
The InChIKey is QHWCNNKQCZAYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-13-3-1-2-12(8-13)10-16-9-11-4-6-14(17)7-5-11/h4-7,12-13,16-17H,1-3,8-10H2.
What are the key properties of 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol?
4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol is sourced from PubChem (CID 106122675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).