2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride

C14H20ClNO3 — CID 2841226

IUPAC2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO3.ClH/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11;/h6-8,11,15-17H,1-5,9H2;1H
InChIKeyIRACFPUZETUEIN-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.62
Rot. Bonds4

About 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride

2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (PubChem CID 2841226) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
PubChem CID2841226
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO3.ClH/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11;/h6-8,11,15-17H,1-5,9H2;1H
InChIKeyIRACFPUZETUEIN-UHFFFAOYSA-N
XLogP2.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride (CID 2841226) is 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride is Cl.O=C(CNC1CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
The InChIKey is IRACFPUZETUEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11;/h6-8,11,15-17H,1-5,9H2;1H.
What are the key properties of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride?
2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 2841226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).