1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

C16H22BrNO2 — CID 60992999

IUPAC1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(Nc2cccc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C16H22BrNO2/c1-11-8-15(2,3)10-16(9-11,14(19)20)18-13-6-4-5-12(17)7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyWLAUSLAXUXCMFM-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.53
Rot. Bonds3

About 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid

1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (PubChem CID 60992999) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
PubChem CID60992999
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(Nc2cccc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C16H22BrNO2/c1-11-8-15(2,3)10-16(9-11,14(19)20)18-13-6-4-5-12(17)7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyWLAUSLAXUXCMFM-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993559
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 63524282
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
N-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103837156
1-(4-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752863

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid (CID 60992999) is 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is CC1CC(C)(C)CC(Nc2cccc(Br)c2)(C(=O)O)C1.
What is the InChIKey of 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is WLAUSLAXUXCMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-8-15(2,3)10-16(9-11,14(19)20)18-13-6-4-5-12(17)7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid?
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 60992999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).