5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid

C17H22BrNO2 — CID 130460165

IUPAC5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid
SMILESCCC(C)=Cc1c(NC2CCCC2)cc(Br)cc1C(=O)O
InChIInChI=1S/C17H22BrNO2/c1-3-11(2)8-14-15(17(20)21)9-12(18)10-16(14)19-13-6-4-5-7-13/h8-10,13,19H,3-7H2,1-2H3,(H,20,21)
InChIKeyAJWMCMKZZXLMKS-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.32
Rot. Bonds5

About 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid

5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid (PubChem CID 130460165) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid
PubChem CID130460165
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid
SMILESCCC(C)=Cc1c(NC2CCCC2)cc(Br)cc1C(=O)O
InChIInChI=1S/C17H22BrNO2/c1-3-11(2)8-14-15(17(20)21)9-12(18)10-16(14)19-13-6-4-5-7-13/h8-10,13,19H,3-7H2,1-2H3,(H,20,21)
InChIKeyAJWMCMKZZXLMKS-UHFFFAOYSA-N
XLogP5.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.27
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid?
The IUPAC name of 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid (CID 130460165) is 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid.
What is the SMILES notation for 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid?
The canonical SMILES for 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid is CCC(C)=Cc1c(NC2CCCC2)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid?
The InChIKey is AJWMCMKZZXLMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-3-11(2)8-14-15(17(20)21)9-12(18)10-16(14)19-13-6-4-5-7-13/h8-10,13,19H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid?
5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid has a molecular weight of 352.27 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid is sourced from PubChem (CID 130460165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).