3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid

C15H21BrN2O3 — CID 103263368

IUPAC3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-10(2)8-18-14(19)5-6-17-9-12-4-3-11(15(20)21)7-13(12)16/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPPLWJTBNUZJKLB-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.40
Rot. Bonds8

About 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid

3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid (PubChem CID 103263368) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
PubChem CID103263368
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
SMILESCC(C)CNC(=O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-10(2)8-18-14(19)5-6-17-9-12-4-3-11(15(20)21)7-13(12)16/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPPLWJTBNUZJKLB-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263386
methyl 3-bromo-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]benzoate
CID 102766831
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
CID 114163803
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid (CID 103263368) is 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid is CC(C)CNC(=O)CCNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
The InChIKey is PPLWJTBNUZJKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)8-18-14(19)5-6-17-9-12-4-3-11(15(20)21)7-13(12)16/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid?
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103263368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).