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

C13H18BrNO3 — CID 107282124

IUPAC2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
SMILESCCCC(COC)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-4-10(8-18-2)15-9-5-6-11(13(16)17)12(14)7-9/h5-7,10,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyYUFDKHPNXIEGTK-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.37
Rot. Bonds7

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

2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid (PubChem CID 107282124) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
PubChem CID107282124
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
SMILESCCCC(COC)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-3-4-10(8-18-2)15-9-5-6-11(13(16)17)12(14)7-9/h5-7,10,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyYUFDKHPNXIEGTK-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
CID 107796311
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
3-(1-methoxypentan-2-ylamino)pyridine-4-carboxylic acid
CID 114288736
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
2-bromo-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 107282164
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid (CID 107282124) is 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid is CCCC(COC)Nc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid?
The InChIKey is YUFDKHPNXIEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-4-10(8-18-2)15-9-5-6-11(13(16)17)12(14)7-9/h5-7,10,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid?
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid is sourced from PubChem (CID 107282124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).