3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid

C17H24BrNO2 — CID 82790068

IUPAC3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid
SMILESCC(C)CC1(CNc2ccc(C(=O)O)cc2Br)CCCC1
InChIInChI=1S/C17H24BrNO2/c1-12(2)10-17(7-3-4-8-17)11-19-15-6-5-13(16(20)21)9-14(15)18/h5-6,9,12,19H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyYZDFIJSKEOZXOV-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.17
Rot. Bonds6

About 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid

3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid (PubChem CID 82790068) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid
PubChem CID82790068
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid
SMILESCC(C)CC1(CNc2ccc(C(=O)O)cc2Br)CCCC1
InChIInChI=1S/C17H24BrNO2/c1-12(2)10-17(7-3-4-8-17)11-19-15-6-5-13(16(20)21)9-14(15)18/h5-6,9,12,19H,3-4,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyYZDFIJSKEOZXOV-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
2-bromo-2-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]propanamide
CID 114328916
4-[(1-ethylcyclobutyl)methylamino]-3-fluorobenzoic acid
CID 114109711
4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine
CID 116736120
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63831279
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid (CID 82790068) is 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid is CC(C)CC1(CNc2ccc(C(=O)O)cc2Br)CCCC1.
What is the InChIKey of 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid?
The InChIKey is YZDFIJSKEOZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12(2)10-17(7-3-4-8-17)11-19-15-6-5-13(16(20)21)9-14(15)18/h5-6,9,12,19H,3-4,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid?
3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid has a molecular weight of 354.29 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(2-methylpropyl)cyclopentyl]methylamino]benzoic acid is sourced from PubChem (CID 82790068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).