3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid

C16H16BrNO2 — CID 115221812

IUPAC3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrNO2/c17-15-6-4-12(5-7-15)8-9-18-11-13-2-1-3-14(10-13)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyYFLAHEUOUUMAMX-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.48
Rot. Bonds6

About 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid

3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid (PubChem CID 115221812) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
PubChem CID115221812
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrNO2/c17-15-6-4-12(5-7-15)8-9-18-11-13-2-1-3-14(10-13)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyYFLAHEUOUUMAMX-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
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3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid
CID 122032780
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
CID 122032385
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid (CID 115221812) is 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid?
The InChIKey is YFLAHEUOUUMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-15-6-4-12(5-7-15)8-9-18-11-13-2-1-3-14(10-13)16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20).
What are the key properties of 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid?
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 115221812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).