3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol

C16H25NO2 — CID 61317881

IUPAC3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol
SMILESCCC1CCC(CNCc2cccc(O)c2O)CC1
InChIInChI=1S/C16H25NO2/c1-2-12-6-8-13(9-7-12)10-17-11-14-4-3-5-15(18)16(14)19/h3-5,12-13,17-19H,2,6-11H2,1H3
InChIKeyGCEICIBKPDWJFP-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.40
Rot. Bonds5

About 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol

3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol (PubChem CID 61317881) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol
PubChem CID61317881
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol
SMILESCCC1CCC(CNCc2cccc(O)c2O)CC1
InChIInChI=1S/C16H25NO2/c1-2-12-6-8-13(9-7-12)10-17-11-14-4-3-5-15(18)16(14)19/h3-5,12-13,17-19H,2,6-11H2,1H3
InChIKeyGCEICIBKPDWJFP-UHFFFAOYSA-N
XLogP3.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451692
2-chloro-6-[[(4-hydroxycyclohexyl)methylamino]methyl]phenol
CID 114146992
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
3-[[(2-methylcyclopentyl)methylamino]methyl]benzene-1,2-diol
CID 107417630
2-[[(4-tert-butylcyclohexyl)methylamino]methyl]phenol
CID 114331599
2-[(cyclopentylmethylamino)methyl]phenol
CID 43370918
2-chloro-6-[[(3-methylcyclopentyl)methylamino]methyl]phenol
CID 107412029
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
CID 61319480
2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine
CID 142230775
1-(4-ethylcyclohexyl)-N-[(4-ethylphenyl)methyl]methanamine
CID 63451562
3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol
CID 79083126

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol (CID 61317881) is 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol is CCC1CCC(CNCc2cccc(O)c2O)CC1.
What is the InChIKey of 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is GCEICIBKPDWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-12-6-8-13(9-7-12)10-17-11-14-4-3-5-15(18)16(14)19/h3-5,12-13,17-19H,2,6-11H2,1H3.
What are the key properties of 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol?
3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 263.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61317881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).