4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol

C15H23NO2 — CID 43179140

IUPAC4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1CCCC(NCc2ccc(O)c(O)c2)C1C
InChIInChI=1S/C15H23NO2/c1-10-4-3-5-13(11(10)2)16-9-12-6-7-14(17)15(18)8-12/h6-8,10-11,13,16-18H,3-5,9H2,1-2H3
InChIKeyHVMXQHREFJMLJN-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.01
Rot. Bonds3

About 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol

4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol (PubChem CID 43179140) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
PubChem CID43179140
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1CCCC(NCc2ccc(O)c(O)c2)C1C
InChIInChI=1S/C15H23NO2/c1-10-4-3-5-13(11(10)2)16-9-12-6-7-14(17)15(18)8-12/h6-8,10-11,13,16-18H,3-5,9H2,1-2H3
InChIKeyHVMXQHREFJMLJN-UHFFFAOYSA-N
XLogP3.01
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
CID 24750954
N-[(3,4-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43081867
(1S,2S,3R)-2,3-dimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 11923056
2-bromo-4-[[(2,3-dimethylcyclopentyl)amino]methyl]phenol
CID 64909509
(1R,2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 11920641
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
2-ethoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278413
N-[(3,5-dichlorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 60788665
4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N,N-diethylaniline
CID 43079092
4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 64738706
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 64763111
N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908240

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol (CID 43179140) is 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol is CC1CCCC(NCc2ccc(O)c(O)c2)C1C.
What is the InChIKey of 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The InChIKey is HVMXQHREFJMLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-4-3-5-13(11(10)2)16-9-12-6-7-14(17)15(18)8-12/h6-8,10-11,13,16-18H,3-5,9H2,1-2H3.
What are the key properties of 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol has a molecular weight of 249.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43179140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).