2-bromo-4-(2-cyclohexylethylamino)benzoic acid

C15H20BrNO2 — CID 107281741

IUPAC2-bromo-4-(2-cyclohexylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCCC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c16-14-10-12(6-7-13(14)15(18)19)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,18,19)
InChIKeyIWAQYGPVSPBBBY-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.53
Rot. Bonds5

About 2-bromo-4-(2-cyclohexylethylamino)benzoic acid

2-bromo-4-(2-cyclohexylethylamino)benzoic acid (PubChem CID 107281741) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-bromo-4-(2-cyclohexylethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-cyclohexylethylamino)benzoic acid
PubChem CID107281741
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-bromo-4-(2-cyclohexylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC2CCCCC2)cc1Br
InChIInChI=1S/C15H20BrNO2/c16-14-10-12(6-7-13(14)15(18)19)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,18,19)
InChIKeyIWAQYGPVSPBBBY-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
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2-bromo-4-(2-cyclopropylpropylamino)benzoic acid
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4-bromo-2-(2-cyclopropylethylamino)benzoic acid
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2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
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4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-cyclohexylethylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2-cyclohexylethylamino)benzoic acid (CID 107281741) is 2-bromo-4-(2-cyclohexylethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-cyclohexylethylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-cyclohexylethylamino)benzoic acid is O=C(O)c1ccc(NCCC2CCCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-cyclohexylethylamino)benzoic acid?
The InChIKey is IWAQYGPVSPBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-10-12(6-7-13(14)15(18)19)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,18,19).
What are the key properties of 2-bromo-4-(2-cyclohexylethylamino)benzoic acid?
2-bromo-4-(2-cyclohexylethylamino)benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-cyclohexylethylamino)benzoic acid is sourced from PubChem (CID 107281741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).