ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate

C17H24BrNO2 — CID 64752668

IUPACethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CC(C)CC(C)C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(10-12(2)9-13(3)11-17)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeySDNYNTKAQGCFOZ-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.62
Rot. Bonds4

About ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate

ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate (PubChem CID 64752668) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
PubChem CID64752668
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CC(C)CC(C)C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(10-12(2)9-13(3)11-17)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3
InChIKeySDNYNTKAQGCFOZ-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate (CID 64752668) is ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CC(C)CC(C)C1.
What is the InChIKey of ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is SDNYNTKAQGCFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-4-21-16(20)17(10-12(2)9-13(3)11-17)19-15-8-6-5-7-14(15)18/h5-8,12-13,19H,4,9-11H2,1-3H3.
What are the key properties of ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate?
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 64752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).