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

C15H23NO2 — CID 64738706

IUPAC4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1CCC(NCc2ccc(O)c(O)c2)CC1C
InChIInChI=1S/C15H23NO2/c1-10-3-5-13(7-11(10)2)16-9-12-4-6-14(17)15(18)8-12/h4,6,8,10-11,13,16-18H,3,5,7,9H2,1-2H3
InChIKeyAKDDWEQUBAFPOP-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.01
Rot. Bonds3

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

4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol (PubChem CID 64738706) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
PubChem CID64738706
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
SMILESCC1CCC(NCc2ccc(O)c(O)c2)CC1C
InChIInChI=1S/C15H23NO2/c1-10-3-5-13(7-11(10)2)16-9-12-4-6-14(17)15(18)8-12/h4,6,8,10-11,13,16-18H,3,5,7,9H2,1-2H3
InChIKeyAKDDWEQUBAFPOP-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

N-[(3,4-difluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64745038
[3-[[(3,4-dimethylcyclohexyl)amino]methyl]phenyl]methanol
CID 104854163
3,4-dimethyl-N-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 64731806
N-[(4-iodophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 65478000
4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,3-diol
CID 64739906
4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
CID 43434626
4-[[(2,3-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol
CID 43179140
(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine
CID 99624768
4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28716549
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64743242
4-[[[(2R)-2-[(3,4-dihydroxyphenyl)methylamino]cyclohexyl]amino]methyl]benzene-1,2-diol
CID 24750954
4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28674803

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol (CID 64738706) is 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol is CC1CCC(NCc2ccc(O)c(O)c2)CC1C.
What is the InChIKey of 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
The InChIKey is AKDDWEQUBAFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-3-5-13(7-11(10)2)16-9-12-4-6-14(17)15(18)8-12/h4,6,8,10-11,13,16-18H,3,5,7,9H2,1-2H3.
What are the key properties of 4-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol?
4-[[(3,4-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-[[(3,4-dimethylcyclohexyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 64738706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).