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

C17H25NO2 — CID 104613255

IUPAC1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(OC2CC(C)CC(C)(C)C2)ccc1N
InChIInChI=1S/C17H25NO2/c1-11-7-14(10-17(3,4)9-11)20-13-5-6-16(18)15(8-13)12(2)19/h5-6,8,11,14H,7,9-10,18H2,1-4H3
InChIKeyPQCTXFZCFZACIE-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.07
Rot. Bonds3

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

1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 104613255) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
PubChem CID104613255
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(OC2CC(C)CC(C)(C)C2)ccc1N
InChIInChI=1S/C17H25NO2/c1-11-7-14(10-17(3,4)9-11)20-13-5-6-16(18)15(8-13)12(2)19/h5-6,8,11,14H,7,9-10,18H2,1-4H3
InChIKeyPQCTXFZCFZACIE-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone (CID 104613255) is 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1cc(OC2CC(C)CC(C)(C)C2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is PQCTXFZCFZACIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-7-14(10-17(3,4)9-11)20-13-5-6-16(18)15(8-13)12(2)19/h5-6,8,11,14H,7,9-10,18H2,1-4H3.
What are the key properties of 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone?
1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 275.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 104613255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).