4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol

C15H22ClNO2S — CID 104646371

IUPAC4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNC2CCCCC2SC)c1O
InChIInChI=1S/C15H22ClNO2S/c1-19-13-8-11(16)7-10(15(13)18)9-17-12-5-3-4-6-14(12)20-2/h7-8,12,14,17-18H,3-6,9H2,1-2H3
InChIKeyJNSLMMJVXFCSIE-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.82
Rot. Bonds5

About 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol

4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol (PubChem CID 104646371) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
PubChem CID104646371
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNC2CCCCC2SC)c1O
InChIInChI=1S/C15H22ClNO2S/c1-19-13-8-11(16)7-10(15(13)18)9-17-12-5-3-4-6-14(12)20-2/h7-8,12,14,17-18H,3-6,9H2,1-2H3
InChIKeyJNSLMMJVXFCSIE-UHFFFAOYSA-N
XLogP3.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
CID 104664000
4-chloro-2-[[(2,4-dimethylcyclohexyl)amino]methyl]-6-methoxyphenol
CID 104663878
2-chloro-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103923196
4-chloro-2-methoxy-6-[[(1-methylpiperidin-3-yl)amino]methyl]phenol
CID 104646165
4-methyl-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 113240107
N-[[2-(methoxymethyl)phenyl]methyl]-2-methylsulfanylcyclohexan-1-amine
CID 103776706
tert-butyl N-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237605
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
methyl 2-[[(2-methylsulfanylcyclohexyl)amino]methyl]benzoate
CID 103923201
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 104646399
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
CID 104663909

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol (CID 104646371) is 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol is COc1cc(Cl)cc(CNC2CCCCC2SC)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol?
The InChIKey is JNSLMMJVXFCSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-19-13-8-11(16)7-10(15(13)18)9-17-12-5-3-4-6-14(12)20-2/h7-8,12,14,17-18H,3-6,9H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol?
4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol has a molecular weight of 315.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol is sourced from PubChem (CID 104646371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).