4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol

C15H21NO2 — CID 28620790

IUPAC4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCC2=CCCCC2)c(O)c1
InChIInChI=1S/C15H21NO2/c17-14-7-6-13(15(18)10-14)11-16-9-8-12-4-2-1-3-5-12/h4,6-7,10,16-18H,1-3,5,8-9,11H2
InChIKeyWHLIEJLIWNXMNO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.08
Rot. Bonds5

About 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol (PubChem CID 28620790) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol
PubChem CID28620790
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCC2=CCCCC2)c(O)c1
InChIInChI=1S/C15H21NO2/c17-14-7-6-13(15(18)10-14)11-16-9-8-12-4-2-1-3-5-12/h4,6-7,10,16-18H,1-3,5,8-9,11H2
InChIKeyWHLIEJLIWNXMNO-UHFFFAOYSA-N
XLogP3.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol with MolForge

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Related Compounds

2-(cyclohexen-1-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 17206520
2-(cyclohexen-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 17210199
2-(cyclohexen-1-yl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664517
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-methoxyphenol
CID 103923815
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzamide
CID 55061824
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 60691473
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029871
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103939869
2-(cyclohexen-1-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54847740

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol (CID 28620790) is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol is Oc1ccc(CNCCC2=CCCCC2)c(O)c1.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol?
The InChIKey is WHLIEJLIWNXMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c17-14-7-6-13(15(18)10-14)11-16-9-8-12-4-2-1-3-5-12/h4,6-7,10,16-18H,1-3,5,8-9,11H2.
What are the key properties of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol?
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol has a molecular weight of 247.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 28620790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).