4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid

C19H20BrNO3 — CID 119184024

IUPAC4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCN(CCc1ccc(Br)cc1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20BrNO3/c1-21(13-12-15-4-9-17(20)10-5-15)18(22)11-6-14-2-7-16(8-3-14)19(23)24/h2-5,7-10H,6,11-13H2,1H3,(H,23,24)
InChIKeyKJRYFBPFRARSGB-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.78
Rot. Bonds7

About 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119184024) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
PubChem CID119184024
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
SMILESCN(CCc1ccc(Br)cc1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20BrNO3/c1-21(13-12-15-4-9-17(20)10-5-15)18(22)11-6-14-2-7-16(8-3-14)19(23)24/h2-5,7-10H,6,11-13H2,1H3,(H,23,24)
InChIKeyKJRYFBPFRARSGB-UHFFFAOYSA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
N-[2-(4-bromophenyl)ethyl]-N-methyl-3-(methylamino)propanamide
CID 115153366
7-amino-N-[2-(4-bromophenyl)ethyl]-N-methylheptanamide
CID 119771019
3-amino-N-[2-(4-bromophenyl)ethyl]-N,3-dimethylbutanamide
CID 115155083
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 115158337
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
2-amino-N-[2-(4-bromophenyl)ethyl]-N-methyl-2-phenylpropanamide
CID 120591489
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid (CID 119184024) is 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid is CN(CCc1ccc(Br)cc1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is KJRYFBPFRARSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-21(13-12-15-4-9-17(20)10-5-15)18(22)11-6-14-2-7-16(8-3-14)19(23)24/h2-5,7-10H,6,11-13H2,1H3,(H,23,24).
What are the key properties of 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 390.28 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).