2-bromo-6-(2-ethylhexylamino)benzoic acid

C15H22BrNO2 — CID 107818214

IUPAC2-bromo-6-(2-ethylhexylamino)benzoic acid
SMILESCCCCC(CC)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-3-5-7-11(4-2)10-17-13-9-6-8-12(16)14(13)15(18)19/h6,8-9,11,17H,3-5,7,10H2,1-2H3,(H,18,19)
InChIKeyDIBLIYWHRPONSX-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.78
Rot. Bonds8

About 2-bromo-6-(2-ethylhexylamino)benzoic acid

2-bromo-6-(2-ethylhexylamino)benzoic acid (PubChem CID 107818214) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-bromo-6-(2-ethylhexylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-ethylhexylamino)benzoic acid
PubChem CID107818214
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-bromo-6-(2-ethylhexylamino)benzoic acid
SMILESCCCCC(CC)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-3-5-7-11(4-2)10-17-13-9-6-8-12(16)14(13)15(18)19/h6,8-9,11,17H,3-5,7,10H2,1-2H3,(H,18,19)
InChIKeyDIBLIYWHRPONSX-UHFFFAOYSA-N
XLogP4.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 107633893
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2-bromo-6-(3-hydroxypentylamino)benzoic acid
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2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
N-(2-ethylhexyl)-2,3-difluoroaniline
CID 63490651
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
4-(2-ethylhexylamino)-3-fluorobenzoic acid
CID 114004413
1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione
CID 89487467
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-ethylhexylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-ethylhexylamino)benzoic acid (CID 107818214) is 2-bromo-6-(2-ethylhexylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-ethylhexylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-ethylhexylamino)benzoic acid is CCCCC(CC)CNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-ethylhexylamino)benzoic acid?
The InChIKey is DIBLIYWHRPONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-5-7-11(4-2)10-17-13-9-6-8-12(16)14(13)15(18)19/h6,8-9,11,17H,3-5,7,10H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-6-(2-ethylhexylamino)benzoic acid?
2-bromo-6-(2-ethylhexylamino)benzoic acid has a molecular weight of 328.25 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-ethylhexylamino)benzoic acid is sourced from PubChem (CID 107818214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).