2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate

C17H23NO2 — CID 70303347

IUPAC2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate
SMILESCC1=CCC(C(C)COC(=O)c2ccccc2N)CC1
InChIInChI=1S/C17H23NO2/c1-12-7-9-14(10-8-12)13(2)11-20-17(19)15-5-3-4-6-16(15)18/h3-7,13-14H,8-11,18H2,1-2H3
InChIKeyLDLLYBKIAYLIAE-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.81
Rot. Bonds4

About 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate

2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate (PubChem CID 70303347) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate
PubChem CID70303347
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate
SMILESCC1=CCC(C(C)COC(=O)c2ccccc2N)CC1
InChIInChI=1S/C17H23NO2/c1-12-7-9-14(10-8-12)13(2)11-20-17(19)15-5-3-4-6-16(15)18/h3-7,13-14H,8-11,18H2,1-2H3
InChIKeyLDLLYBKIAYLIAE-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate (CID 70303347) is 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate is CC1=CCC(C(C)COC(=O)c2ccccc2N)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate?
The InChIKey is LDLLYBKIAYLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-7-9-14(10-8-12)13(2)11-20-17(19)15-5-3-4-6-16(15)18/h3-7,13-14H,8-11,18H2,1-2H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate?
2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate has a molecular weight of 273.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate is sourced from PubChem (CID 70303347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).