4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid

C14H18BrNO2 — CID 114907382

IUPAC4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1(CNc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H18BrNO2/c1-14(6-2-3-7-14)9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyFXKHYSDCWDHQKT-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.14
Rot. Bonds4

About 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid

4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid (PubChem CID 114907382) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
PubChem CID114907382
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
SMILESCC1(CNc2cc(Br)ccc2C(=O)O)CCCC1
InChIInChI=1S/C14H18BrNO2/c1-14(6-2-3-7-14)9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyFXKHYSDCWDHQKT-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114095147
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
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2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 107164143
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
2,5-dibromo-N-[(1-methylcyclopentyl)methyl]benzamide
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CID 104596607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid (CID 114907382) is 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid is CC1(CNc2cc(Br)ccc2C(=O)O)CCCC1.
What is the InChIKey of 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid?
The InChIKey is FXKHYSDCWDHQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(6-2-3-7-14)9-16-12-8-10(15)4-5-11(12)13(17)18/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid?
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid has a molecular weight of 312.21 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 114907382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).