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

C14H19NO3 — CID 27716

IUPAC2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO3/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
InChIKeyITQFZQPBSLIEMU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.20
Rot. Bonds4

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

2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 27716) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID27716
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CNC1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H19NO3/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
InChIKeyITQFZQPBSLIEMU-UHFFFAOYSA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone (CID 27716) is 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone is O=C(CNC1CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is ITQFZQPBSLIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/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.
What are the key properties of 2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone?
2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 2.20, 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 is sourced from PubChem (CID 27716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).