3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid

C16H16BrNO2 — CID 103241329

IUPAC3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyPXMXEMYLSNMRIE-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.00
Rot. Bonds5

About 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid

3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid (PubChem CID 103241329) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
PubChem CID103241329
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeyPXMXEMYLSNMRIE-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103241334
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43221563
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
3-[[1-(3-methylphenyl)ethylamino]methyl]benzamide
CID 43778803
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid (CID 103241329) is 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid is CC(NCc1cccc(C(=O)O)c1)c1cccc(Br)c1.
What is the InChIKey of 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid?
The InChIKey is PXMXEMYLSNMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(13-5-3-7-15(17)9-13)18-10-12-4-2-6-14(8-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid?
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).