1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 64756177

IUPAC1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C)C(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-3-4-11(2)15(9-10,14(18)19)17-13-7-5-12(16)6-8-13/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyLHWCLORGCQPVEN-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.14
Rot. Bonds3

About 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid

1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64756177) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid
PubChem CID64756177
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C)C(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-3-4-11(2)15(9-10,14(18)19)17-13-7-5-12(16)6-8-13/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyLHWCLORGCQPVEN-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,5-dimethyl-1-(4-methylanilino)cyclohexane-1-carboxylate
CID 64756171
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64755570
1-(4-bromoanilino)-2-ethylcyclopentane-1-carboxamide
CID 113483535
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758848
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321397
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
CID 79050443
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 63524282

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid (CID 64756177) is 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid is CC1CCC(C)C(Nc2ccc(Br)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is LHWCLORGCQPVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-3-4-11(2)15(9-10,14(18)19)17-13-7-5-12(16)6-8-13/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid?
1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).