ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate

C17H24BrNO2 — CID 64747242

IUPACethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCC(C)C(C)C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(9-8-12(2)13(3)11-17)19-15-7-5-6-14(18)10-15/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3
InChIKeyVXMSEVWFLJHUSI-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.62
Rot. Bonds4

About ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate

ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate (PubChem CID 64747242) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
PubChem CID64747242
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(Br)c2)CCC(C)C(C)C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(9-8-12(2)13(3)11-17)19-15-7-5-6-14(18)10-15/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3
InChIKeyVXMSEVWFLJHUSI-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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Related Compounds

ethyl 3-(3-bromoanilino)thiane-3-carboxylate
CID 62873291
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
ethyl 1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79833885
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
ethyl 3-(3-methoxyanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81472733

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate (CID 64747242) is ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2cccc(Br)c2)CCC(C)C(C)C1.
What is the InChIKey of ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is VXMSEVWFLJHUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-4-21-16(20)17(9-8-12(2)13(3)11-17)19-15-7-5-6-14(18)10-15/h5-7,10,12-13,19H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate?
ethyl 1-(3-bromoanilino)-3,4-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-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 64747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).