4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid

C13H16BrNO2 — CID 114907394

IUPAC4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
SMILESCC(CC1CC1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(6-9-2-3-9)15-12-7-10(14)4-5-11(12)13(16)17/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyGYPYFEHAYVLDIU-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.75
Rot. Bonds5

About 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid

4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid (PubChem CID 114907394) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
PubChem CID114907394
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
SMILESCC(CC1CC1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(6-9-2-3-9)15-12-7-10(14)4-5-11(12)13(16)17/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyGYPYFEHAYVLDIU-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-hydroxybenzamide
CID 113235026
4-bromo-N-(1-cyclopropylpropan-2-yl)-2-methoxybenzamide
CID 78956600
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid (CID 114907394) is 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid is CC(CC1CC1)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid?
The InChIKey is GYPYFEHAYVLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(6-9-2-3-9)15-12-7-10(14)4-5-11(12)13(16)17/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid?
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 114907394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).