3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid

C14H21BrN2O2 — CID 114134304

IUPAC3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
SMILESCCC(C)N(C)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H21BrN2O2/c1-4-10(2)17(3)6-5-16-13-8-11(14(18)19)7-12(15)9-13/h7-10,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyNHPNAEALZXCTTH-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.29
Rot. Bonds7

About 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid

3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid (PubChem CID 114134304) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
PubChem CID114134304
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
SMILESCCC(C)N(C)CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H21BrN2O2/c1-4-10(2)17(3)6-5-16-13-8-11(14(18)19)7-12(15)9-13/h7-10,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyNHPNAEALZXCTTH-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-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
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CID 102822453
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
CID 102822928
N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112666233
3-bromo-5-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106327268
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
CID 102822523

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid (CID 114134304) is 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid is CCC(C)N(C)CCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid?
The InChIKey is NHPNAEALZXCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-4-10(2)17(3)6-5-16-13-8-11(14(18)19)7-12(15)9-13/h7-10,16H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid?
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]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-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid is sourced from PubChem (CID 114134304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).