2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid

C17H24ClNO2 — CID 107450463

IUPAC2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid
SMILESCC(C)C1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-12(2)13-4-3-5-16(10-13)19(11-17(20)21)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyQTWJDAAOIFMZML-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.45
Rot. Bonds5

About 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid

2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid (PubChem CID 107450463) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid
PubChem CID107450463
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid
SMILESCC(C)C1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-12(2)13-4-3-5-16(10-13)19(11-17(20)21)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyQTWJDAAOIFMZML-UHFFFAOYSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid (CID 107450463) is 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid is CC(C)C1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid?
The InChIKey is QTWJDAAOIFMZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)13-4-3-5-16(10-13)19(11-17(20)21)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid?
2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid has a molecular weight of 309.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid is sourced from PubChem (CID 107450463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).