2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid

C17H24ClNO2 — CID 65057695

IUPAC2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
SMILESCC1CC(N(CC(=O)O)c2cccc(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C17H24ClNO2/c1-12-7-15(10-17(2,3)9-12)19(11-16(20)21)14-6-4-5-13(18)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,20,21)
InChIKeyQPNOQPAPVFFDBS-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.45
Rot. Bonds4

About 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid

2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid (PubChem CID 65057695) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
PubChem CID65057695
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
SMILESCC1CC(N(CC(=O)O)c2cccc(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C17H24ClNO2/c1-12-7-15(10-17(2,3)9-12)19(11-16(20)21)14-6-4-5-13(18)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,20,21)
InChIKeyQPNOQPAPVFFDBS-UHFFFAOYSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid (CID 65057695) is 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid is CC1CC(N(CC(=O)O)c2cccc(Cl)c2)CC(C)(C)C1.
What is the InChIKey of 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid?
The InChIKey is QPNOQPAPVFFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12-7-15(10-17(2,3)9-12)19(11-16(20)21)14-6-4-5-13(18)8-14/h4-6,8,12,15H,7,9-11H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid?
2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid has a molecular weight of 309.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid is sourced from PubChem (CID 65057695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).