3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid

C15H15BrN2O2 — CID 103258370

IUPAC3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1Br)c1ccccn1
InChIInChI=1S/C15H15BrN2O2/c1-10(14-4-2-3-7-17-14)18-9-12-6-5-11(15(19)20)8-13(12)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyHXFAOAXBXXYSDJ-SNVBAGLBSA-N
MW335.20 g/mol
LogP3.39
Rot. Bonds5

About 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid

3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid (PubChem CID 103258370) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
PubChem CID103258370
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1Br)c1ccccn1
InChIInChI=1S/C15H15BrN2O2/c1-10(14-4-2-3-7-17-14)18-9-12-6-5-11(15(19)20)8-13(12)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyHXFAOAXBXXYSDJ-SNVBAGLBSA-N
XLogP3.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-pyridin-2-ylethanamine;hydrochloride
CID 47008250
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 81401879
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
2-[(1-pyridin-2-ylethylamino)methyl]pyridine-3-carboxylic acid
CID 114198630
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 81401570
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
(1R)-N-[(2-phenylphenyl)methyl]-1-pyridin-2-ylethanamine
CID 69062118

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid (CID 103258370) is 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid is C[C@@H](NCc1ccc(C(=O)O)cc1Br)c1ccccn1.
What is the InChIKey of 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid?
The InChIKey is HXFAOAXBXXYSDJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10(14-4-2-3-7-17-14)18-9-12-6-5-11(15(19)20)8-13(12)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid?
3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103258370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).