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

C17H24BrNO2 — CID 79833885

IUPACethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCCCC1(C)C
InChIInChI=1S/C17H24BrNO2/c1-4-21-15(20)17(11-6-5-10-16(17,2)3)19-14-9-7-8-13(18)12-14/h7-9,12,19H,4-6,10-11H2,1-3H3
InChIKeyJYRRALJYMCHAPH-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.76
Rot. Bonds4

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

ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 79833885) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID79833885
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCCCC1(C)C
InChIInChI=1S/C17H24BrNO2/c1-4-21-15(20)17(11-6-5-10-16(17,2)3)19-14-9-7-8-13(18)12-14/h7-9,12,19H,4-6,10-11H2,1-3H3
InChIKeyJYRRALJYMCHAPH-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327
ethyl 3-(3-bromoanilino)thiane-3-carboxylate
CID 62873291
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
CID 53352949
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
N-(3-bromophenyl)-3-ethylpiperidine-3-carboxamide
CID 63132260

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate (CID 79833885) is ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2cccc(Br)c2)CCCCC1(C)C.
What is the InChIKey of ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is JYRRALJYMCHAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-4-21-15(20)17(11-6-5-10-16(17,2)3)19-14-9-7-8-13(18)12-14/h7-9,12,19H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate?
ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 79833885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).