3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol

C14H21NO2 — CID 40616047

IUPAC3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
SMILESCNC[C@H]1CCCC[C@@]1(O)c1cccc(O)c1
InChIInChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14-/m1/s1
InChIKeyCJXNQQLTDXASSR-TZMCWYRMSA-N
MW235.33 g/mol
LogP1.99
Rot. Bonds3

About 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol

3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol (PubChem CID 40616047) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol.

Molecular Properties

Compound Name3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
PubChem CID40616047
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol
SMILESCNC[C@H]1CCCC[C@@]1(O)c1cccc(O)c1
InChIInChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14-/m1/s1
InChIKeyCJXNQQLTDXASSR-TZMCWYRMSA-N
XLogP1.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Tramadol
CID 33741
Desvenlafaxine
CID 125017
Tramadol Hydrochloride
CID 63013
Tapentadol
CID 9838022
Tapentadol Hydrochloride
CID 9838021
2-((Dimethylamino)methyl)-1-(3-methoxyphenyl)cyclohexanol
CID 5523
Desmetramadol
CID 9838803
N-Demethyltramadol
CID 198555
Cyclohexanol, 2-aminomethyl-1-(m-methoxyphenyl)-
CID 3056578
N,O-Didesmethylvenlafaxine
CID 3451347
3-(2-((Dimethylamino)methyl)-1-hydroxycyclohexyl)phenol
CID 130829
O,N-Didesmethyltramadol
CID 9816106

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol?
The IUPAC name of 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol (CID 40616047) is 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol.
What is the SMILES notation for 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol?
The canonical SMILES for 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol is CNC[C@H]1CCCC[C@@]1(O)c1cccc(O)c1.
What is the InChIKey of 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol?
The InChIKey is CJXNQQLTDXASSR-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14-/m1/s1.
What are the key properties of 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol?
3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol has a molecular weight of 235.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol is sourced from PubChem (CID 40616047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).