3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid

C16H15BrClNO2 — CID 103245793

IUPAC3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1Br)c1ccccc1Cl
InChIInChI=1S/C16H15BrClNO2/c1-10(13-4-2-3-5-15(13)18)19-9-12-7-6-11(16(20)21)8-14(12)17/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyASYFINOWQQRXQC-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.65
Rot. Bonds5

About 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid

3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid (PubChem CID 103245793) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
PubChem CID103245793
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)cc1Br)c1ccccc1Cl
InChIInChI=1S/C16H15BrClNO2/c1-10(13-4-2-3-5-15(13)18)19-9-12-7-6-11(16(20)21)8-14(12)17/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyASYFINOWQQRXQC-UHFFFAOYSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
CID 103258370
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
CID 81375322
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377623
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid (CID 103245793) is 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid is CC(NCc1ccc(C(=O)O)cc1Br)c1ccccc1Cl.
What is the InChIKey of 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid?
The InChIKey is ASYFINOWQQRXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(13-4-2-3-5-15(13)18)19-9-12-7-6-11(16(20)21)8-14(12)17/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid?
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid has a molecular weight of 368.66 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103245793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).