3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid

C15H20BrNO2 — CID 102822872

IUPAC3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CCCCC1)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C15H20BrNO2/c1-17(10-11-5-3-2-4-6-11)14-8-12(15(18)19)7-13(16)9-14/h7-9,11H,2-6,10H2,1H3,(H,18,19)
InChIKeyXRDJWJHVCRUELP-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds4

About 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid

3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid (PubChem CID 102822872) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
PubChem CID102822872
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CCCCC1)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C15H20BrNO2/c1-17(10-11-5-3-2-4-6-11)14-8-12(15(18)19)7-13(16)9-14/h7-9,11H,2-6,10H2,1H3,(H,18,19)
InChIKeyXRDJWJHVCRUELP-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66837
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3-(3-Bromobenzamido)benzoic acid
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3-Amino-5-bromobenzoic acid
CID 11569604
3-(4-Bromobenzamido)benzoic acid
CID 3746491
Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-bromo-
CID 42688
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3-(4-Methylpiperazin-1-yl)benzoic acid
CID 4741681
2-Bromo-5-(dimethylamino)benzoic acid
CID 53216701
3-Bromo-5-(dimethylamino)benzoic acid
CID 68432786
3-Bromo-5-(pyrrolidin-1-yl)benzoic acid
CID 81557920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid (CID 102822872) is 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid is CN(CC1CCCCC1)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid?
The InChIKey is XRDJWJHVCRUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-17(10-11-5-3-2-4-6-11)14-8-12(15(18)19)7-13(16)9-14/h7-9,11H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid?
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).