5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid

C12H16BrNO3 — CID 114895973

IUPAC5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-8(2)17-6-5-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyCNKSCZXCKHSPTC-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.98
Rot. Bonds6

About 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid

5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid (PubChem CID 114895973) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
PubChem CID114895973
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-8(2)17-6-5-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyCNKSCZXCKHSPTC-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
CID 114896008
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
CID 61485154
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid (CID 114895973) is 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid is CC(C)OCCNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid?
The InChIKey is CNKSCZXCKHSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(2)17-6-5-14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid?
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid has a molecular weight of 302.17 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 5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 114895973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).