3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid

C14H18ClNO2 — CID 79872961

IUPAC3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
SMILESCC1(C)CCCC1Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2)7-3-4-12(14)16-11-6-5-9(13(17)18)8-10(11)15/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeySKVGGPXDCJTFJS-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.03
Rot. Bonds3

About 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid

3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid (PubChem CID 79872961) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
PubChem CID79872961
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid
SMILESCC1(C)CCCC1Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H18ClNO2/c1-14(2)7-3-4-12(14)16-11-6-5-9(13(17)18)8-10(11)15/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeySKVGGPXDCJTFJS-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid (CID 79872961) is 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid is CC1(C)CCCC1Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid?
The InChIKey is SKVGGPXDCJTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2)7-3-4-12(14)16-11-6-5-9(13(17)18)8-10(11)15/h5-6,8,12,16H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid?
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid has a molecular weight of 267.76 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzoic acid is sourced from PubChem (CID 79872961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).