2-bromo-4-(2-cyclopropylpropylamino)benzoic acid

C13H16BrNO2 — CID 107282287

IUPAC2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(Br)c1)C1CC1
InChIInChI=1S/C13H16BrNO2/c1-8(9-2-3-9)7-15-10-4-5-11(13(16)17)12(14)6-10/h4-6,8-9,15H,2-3,7H2,1H3,(H,16,17)
InChIKeyXZBQKECAZXDBQA-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.61
Rot. Bonds5

About 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid

2-bromo-4-(2-cyclopropylpropylamino)benzoic acid (PubChem CID 107282287) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
PubChem CID107282287
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
SMILESCC(CNc1ccc(C(=O)O)c(Br)c1)C1CC1
InChIInChI=1S/C13H16BrNO2/c1-8(9-2-3-9)7-15-10-4-5-11(13(16)17)12(14)6-10/h4-6,8-9,15H,2-3,7H2,1H3,(H,16,17)
InChIKeyXZBQKECAZXDBQA-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-cyclopropylpropylamino)phenyl]ethanone
CID 114468453
2-bromo-4-(2-cyclohexylethylamino)benzoic acid
CID 107281741
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
4-(2-cyclopropylpropylamino)-N-ethylpyridine-2-carboxamide
CID 113234707
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
CID 107281793
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid (CID 107282287) is 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid is CC(CNc1ccc(C(=O)O)c(Br)c1)C1CC1.
What is the InChIKey of 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid?
The InChIKey is XZBQKECAZXDBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(9-2-3-9)7-15-10-4-5-11(13(16)17)12(14)6-10/h4-6,8-9,15H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid?
2-bromo-4-(2-cyclopropylpropylamino)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-cyclopropylpropylamino)benzoic acid is sourced from PubChem (CID 107282287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).