1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid

C15H20BrNO2 — CID 64752863

IUPAC1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-7-11(2)9-15(8-10,14(18)19)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyAOOPKOHPOFIEHV-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.14
Rot. Bonds3

About 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid

1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64752863) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
PubChem CID64752863
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(Nc2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-7-11(2)9-15(8-10,14(18)19)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyAOOPKOHPOFIEHV-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid (CID 64752863) is 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid is CC1CC(C)CC(Nc2ccc(Br)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is AOOPKOHPOFIEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-7-11(2)9-15(8-10,14(18)19)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid?
1-(4-bromoanilino)-3,5-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)-3,5-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).