2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid

C17H23NO2 — CID 22620850

IUPAC2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid
SMILESCC1=CCC(C(C)(C)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)18-15-7-5-4-6-14(15)16(19)20/h4-8,13,18H,9-11H2,1-3H3,(H,19,20)
InChIKeyPHGAYJHGZUEOIS-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.32
Rot. Bonds4

About 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid

2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid (PubChem CID 22620850) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid
PubChem CID22620850
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid
SMILESCC1=CCC(C(C)(C)Nc2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)18-15-7-5-4-6-14(15)16(19)20/h4-8,13,18H,9-11H2,1-3H3,(H,19,20)
InChIKeyPHGAYJHGZUEOIS-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid?
The IUPAC name of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid (CID 22620850) is 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid is CC1=CCC(C(C)(C)Nc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid?
The InChIKey is PHGAYJHGZUEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)18-15-7-5-4-6-14(15)16(19)20/h4-8,13,18H,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid?
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 22620850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).