methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate

C17H24BrNO2 — CID 63524282

IUPACmethyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Br)cc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24BrNO2/c1-12-9-16(2,3)11-17(10-12,15(20)21-4)19-14-7-5-13(18)6-8-14/h5-8,12,19H,9-11H2,1-4H3
InChIKeyABQJDEICEXFIAX-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.62
Rot. Bonds3

About methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate

methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate (PubChem CID 63524282) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
PubChem CID63524282
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Namemethyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Br)cc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24BrNO2/c1-12-9-16(2,3)11-17(10-12,15(20)21-4)19-14-7-5-13(18)6-8-14/h5-8,12,19H,9-11H2,1-4H3
InChIKeyABQJDEICEXFIAX-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate (CID 63524282) is methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate is COC(=O)C1(Nc2ccc(Br)cc2)CC(C)CC(C)(C)C1.
What is the InChIKey of methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate?
The InChIKey is ABQJDEICEXFIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12-9-16(2,3)11-17(10-12,15(20)21-4)19-14-7-5-13(18)6-8-14/h5-8,12,19H,9-11H2,1-4H3.
What are the key properties of methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate?
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 63524282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).