2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid

C18H27NO2 — CID 81305522

IUPAC2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCC(C)(C)CC2C)cc1
InChIInChI=1S/C18H27NO2/c1-13-5-7-15(8-6-13)19(12-17(20)21)16-9-10-18(3,4)11-14(16)2/h5-8,14,16H,9-12H2,1-4H3,(H,20,21)
InChIKeyPUHXPBIZTSVMBC-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.10
Rot. Bonds4

About 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid

2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid (PubChem CID 81305522) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid
PubChem CID81305522
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCC(C)(C)CC2C)cc1
InChIInChI=1S/C18H27NO2/c1-13-5-7-15(8-6-13)19(12-17(20)21)16-9-10-18(3,4)11-14(16)2/h5-8,14,16H,9-12H2,1-4H3,(H,20,21)
InChIKeyPUHXPBIZTSVMBC-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid?
The IUPAC name of 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid (CID 81305522) is 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid?
The canonical SMILES for 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid is Cc1ccc(N(CC(=O)O)C2CCC(C)(C)CC2C)cc1.
What is the InChIKey of 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid?
The InChIKey is PUHXPBIZTSVMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-5-7-15(8-6-13)19(12-17(20)21)16-9-10-18(3,4)11-14(16)2/h5-8,14,16H,9-12H2,1-4H3,(H,20,21).
What are the key properties of 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid?
2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid has a molecular weight of 289.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(2,4,4-trimethylcyclohexyl)anilino)acetic acid is sourced from PubChem (CID 81305522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).