2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid

C16H22ClNO2 — CID 106664217

IUPAC2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid
SMILESCC1CC(C)(C)CC1N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11-8-16(2,3)9-14(11)18(10-15(19)20)13-6-4-12(17)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
InChIKeyUEUGAEKURNQMRP-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid

2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid (PubChem CID 106664217) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid
PubChem CID106664217
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid
SMILESCC1CC(C)(C)CC1N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2/c1-11-8-16(2,3)9-14(11)18(10-15(19)20)13-6-4-12(17)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
InChIKeyUEUGAEKURNQMRP-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid (CID 106664217) is 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid is CC1CC(C)(C)CC1N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid?
The InChIKey is UEUGAEKURNQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-8-16(2,3)9-14(11)18(10-15(19)20)13-6-4-12(17)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid?
2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid has a molecular weight of 295.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2,4,4-trimethylcyclopentyl)anilino)acetic acid is sourced from PubChem (CID 106664217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).