3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid

C14H13BrN2O2 — CID 114957587

IUPAC3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
SMILESCc1ccncc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H13BrN2O2/c1-9-4-5-16-7-11(9)8-17-13-3-2-10(14(18)19)6-12(13)15/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeySBEQKIXMVMXFOC-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.46
Rot. Bonds4

About 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid

3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid (PubChem CID 114957587) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
PubChem CID114957587
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
SMILESCc1ccncc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H13BrN2O2/c1-9-4-5-16-7-11(9)8-17-13-3-2-10(14(18)19)6-12(13)15/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeySBEQKIXMVMXFOC-UHFFFAOYSA-N
XLogP3.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
2-[(4-methyl-3-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 114956408
4-[(4-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 114957277
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 82800798
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 114701044
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid (CID 114957587) is 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid is Cc1ccncc1CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
The InChIKey is SBEQKIXMVMXFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-4-5-16-7-11(9)8-17-13-3-2-10(14(18)19)6-12(13)15/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid?
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid has a molecular weight of 321.17 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 114957587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).