2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol

C16H24ClNO2 — CID 115951704

IUPAC2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
SMILESCC1(C)CCC(O)(CNCc2cccc(Cl)c2O)CC1
InChIInChI=1S/C16H24ClNO2/c1-15(2)6-8-16(20,9-7-15)11-18-10-12-4-3-5-13(17)14(12)19/h3-5,18-20H,6-11H2,1-2H3
InChIKeyMGDUXVYYNSOGMU-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.47
Rot. Bonds4

About 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol

2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol (PubChem CID 115951704) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
PubChem CID115951704
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol
SMILESCC1(C)CCC(O)(CNCc2cccc(Cl)c2O)CC1
InChIInChI=1S/C16H24ClNO2/c1-15(2)6-8-16(20,9-7-15)11-18-10-12-4-3-5-13(17)14(12)19/h3-5,18-20H,6-11H2,1-2H3
InChIKeyMGDUXVYYNSOGMU-UHFFFAOYSA-N
XLogP3.47
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[[(2-chlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115350
2-chloro-6-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]phenol
CID 113352473
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 104791871
2-bromo-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63934114
2-fluoro-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 112606953
2-chloro-6-[(pent-3-ynylamino)methyl]phenol
CID 115978358
2-chloro-6-[[2-(dimethylamino)propylamino]methyl]phenol
CID 112568738
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 106816883
2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]benzamide
CID 65120899
1-[[(3,5-dichlorophenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65117143
2-chloro-6-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 103965690

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol (CID 115951704) is 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol is CC1(C)CCC(O)(CNCc2cccc(Cl)c2O)CC1.
What is the InChIKey of 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol?
The InChIKey is MGDUXVYYNSOGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-15(2)6-8-16(20,9-7-15)11-18-10-12-4-3-5-13(17)14(12)19/h3-5,18-20H,6-11H2,1-2H3.
What are the key properties of 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol?
2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol has a molecular weight of 297.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]phenol is sourced from PubChem (CID 115951704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).