3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid

C14H21BrN2O2 — CID 102822580

IUPAC3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
SMILESCCN(CC)CC(C)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-10(3)16-13-7-11(14(18)19)6-12(15)8-13/h6-8,10,16H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyWKHIJSODXWKTGL-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.29
Rot. Bonds7

About 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid

3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid (PubChem CID 102822580) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
PubChem CID102822580
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
SMILESCCN(CC)CC(C)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-10(3)16-13-7-11(14(18)19)6-12(15)8-13/h6-8,10,16H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyWKHIJSODXWKTGL-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 102823310
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid (CID 102822580) is 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid is CCN(CC)CC(C)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid?
The InChIKey is WKHIJSODXWKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-10(3)16-13-7-11(14(18)19)6-12(15)8-13/h6-8,10,16H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid?
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid has a molecular weight of 329.24 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 102822580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).