2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid

C15H20BrNO2 — CID 114888288

IUPAC2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CC(C)CC(Nc2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-9-6-10(2)8-11(7-9)17-13-5-3-4-12(16)14(13)15(18)19/h3-5,9-11,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyQLEXQWMTTAJPNN-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.38
Rot. Bonds3

About 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid

2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid (PubChem CID 114888288) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid
PubChem CID114888288
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CC(C)CC(Nc2cccc(Br)c2C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-9-6-10(2)8-11(7-9)17-13-5-3-4-12(16)14(13)15(18)19/h3-5,9-11,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyQLEXQWMTTAJPNN-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(methylamino)benzoic acid
CID 114887837
3-bromo-2-methyl-N-(3-methylcyclopentyl)aniline
CID 107629941
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-bromobenzamide
CID 114884728
2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
CID 3458834
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
2-bromo-N-(3-methylcyclopentyl)aniline
CID 64501645
2-chloro-6-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467374
2-bromo-6-(piperidin-1-ylamino)benzoic acid
CID 114888401
2-methyl-3-[(3-methylcyclobutyl)amino]benzenesulfonamide
CID 103561715
2-[(2-aminocyclopropyl)amino]-6-bromobenzamide
CID 114884697
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-(azepan-4-ylamino)-6-bromobenzamide
CID 107173668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid (CID 114888288) is 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid is CC1CC(C)CC(Nc2cccc(Br)c2C(=O)O)C1.
What is the InChIKey of 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid?
The InChIKey is QLEXQWMTTAJPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-9-6-10(2)8-11(7-9)17-13-5-3-4-12(16)14(13)15(18)19/h3-5,9-11,17H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid?
2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3,5-dimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 114888288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).