3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid

C13H16BrNO3 — CID 167775579

IUPAC3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
SMILESCOC(CNc1cc(Br)cc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H16BrNO3/c1-18-12(8-2-3-8)7-15-11-5-9(13(16)17)4-10(14)6-11/h4-6,8,12,15H,2-3,7H2,1H3,(H,16,17)
InChIKeyHZHNLVZXSPRFGS-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.98
Rot. Bonds6

About 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid

3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid (PubChem CID 167775579) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
PubChem CID167775579
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
SMILESCOC(CNc1cc(Br)cc(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H16BrNO3/c1-18-12(8-2-3-8)7-15-11-5-9(13(16)17)4-10(14)6-11/h4-6,8,12,15H,2-3,7H2,1H3,(H,16,17)
InChIKeyHZHNLVZXSPRFGS-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102822587
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CID 102822928
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CID 102823430
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3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
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3-bromo-5-(thian-2-ylmethylamino)benzoic acid
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3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid (CID 167775579) is 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid is COC(CNc1cc(Br)cc(C(=O)O)c1)C1CC1.
What is the InChIKey of 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid?
The InChIKey is HZHNLVZXSPRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-12(8-2-3-8)7-15-11-5-9(13(16)17)4-10(14)6-11/h4-6,8,12,15H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid?
3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid is sourced from PubChem (CID 167775579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).