1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone

C15H21NO2 — CID 116541096

IUPAC1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OC1CCCC(C)C1
InChIInChI=1S/C15H21NO2/c1-10-4-3-5-13(8-10)18-15-7-6-12(16)9-14(15)11(2)17/h6-7,9-10,13H,3-5,8,16H2,1-2H3
InChIKeyQGSJRXXTVGQKHZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.43
Rot. Bonds3

About 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone

1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone (PubChem CID 116541096) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone
PubChem CID116541096
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OC1CCCC(C)C1
InChIInChI=1S/C15H21NO2/c1-10-4-3-5-13(8-10)18-15-7-6-12(16)9-14(15)11(2)17/h6-7,9-10,13H,3-5,8,16H2,1-2H3
InChIKeyQGSJRXXTVGQKHZ-UHFFFAOYSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-hydroxycyclohexyl)oxybenzoic acid
CID 117096010
5-amino-2-cyclohexyloxybenzamide
CID 55125066
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
2-amino-3-(3-methylcyclohexyl)oxybenzamide
CID 115547097
ethyl 3-amino-4-(3-methylcyclohexyl)oxybenzoate
CID 61305813
5-amino-2-ethoxy-N-(3-methylcyclohexyl)benzamide
CID 43830266
5-amino-2-ethoxy-N-[(1S,3S)-3-methylcyclohexyl]benzamide
CID 28690038
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
dipotassium;1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;carbonate
CID 160914962
methyl 4-amino-2-(3-methoxycyclohexyl)oxybenzoate
CID 106955060
5-amino-2-(4-oxocyclohexyl)oxybenzoic acid
CID 117096019
4-amino-3-(3-methylcyclohexyl)oxybenzonitrile
CID 113444310

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone (CID 116541096) is 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1cc(N)ccc1OC1CCCC(C)C1.
What is the InChIKey of 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is QGSJRXXTVGQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-4-3-5-13(8-10)18-15-7-6-12(16)9-14(15)11(2)17/h6-7,9-10,13H,3-5,8,16H2,1-2H3.
What are the key properties of 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone?
1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(3-methylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 116541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).