2-(2-aminopropylamino)-4-bromobenzoic acid

C10H13BrN2O2 — CID 70654767

IUPAC2-(2-aminopropylamino)-4-bromobenzoic acid
SMILESCC(N)CNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-6(12)5-13-9-4-7(11)2-3-8(9)10(14)15/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyHYMMJSUMEYJFQU-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-aminopropylamino)-4-bromobenzoic acid

2-(2-aminopropylamino)-4-bromobenzoic acid (PubChem CID 70654767) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-(2-aminopropylamino)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(2-aminopropylamino)-4-bromobenzoic acid
PubChem CID70654767
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name2-(2-aminopropylamino)-4-bromobenzoic acid
SMILESCC(N)CNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-6(12)5-13-9-4-7(11)2-3-8(9)10(14)15/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyHYMMJSUMEYJFQU-UHFFFAOYSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(2-phenylpropylamino)benzoic acid
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2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
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4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropylamino)-4-bromobenzoic acid?
The IUPAC name of 2-(2-aminopropylamino)-4-bromobenzoic acid (CID 70654767) is 2-(2-aminopropylamino)-4-bromobenzoic acid.
What is the SMILES notation for 2-(2-aminopropylamino)-4-bromobenzoic acid?
The canonical SMILES for 2-(2-aminopropylamino)-4-bromobenzoic acid is CC(N)CNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(2-aminopropylamino)-4-bromobenzoic acid?
The InChIKey is HYMMJSUMEYJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-6(12)5-13-9-4-7(11)2-3-8(9)10(14)15/h2-4,6,13H,5,12H2,1H3,(H,14,15).
What are the key properties of 2-(2-aminopropylamino)-4-bromobenzoic acid?
2-(2-aminopropylamino)-4-bromobenzoic acid has a molecular weight of 273.13 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropylamino)-4-bromobenzoic acid is sourced from PubChem (CID 70654767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).