2-(4-propoxyanilino)cycloheptane-1-carbonitrile

C17H24N2O — CID 62742838

IUPAC2-(4-propoxyanilino)cycloheptane-1-carbonitrile
SMILESCCCOc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2O/c1-2-12-20-16-10-8-15(9-11-16)19-17-7-5-3-4-6-14(17)13-18/h8-11,14,17,19H,2-7,12H2,1H3
InChIKeyPJEQVBADRKPHGJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.36
Rot. Bonds5

About 2-(4-propoxyanilino)cycloheptane-1-carbonitrile

2-(4-propoxyanilino)cycloheptane-1-carbonitrile (PubChem CID 62742838) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(4-propoxyanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-propoxyanilino)cycloheptane-1-carbonitrile
PubChem CID62742838
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(4-propoxyanilino)cycloheptane-1-carbonitrile
SMILESCCCOc1ccc(NC2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2O/c1-2-12-20-16-10-8-15(9-11-16)19-17-7-5-3-4-6-14(17)13-18/h8-11,14,17,19H,2-7,12H2,1H3
InChIKeyPJEQVBADRKPHGJ-UHFFFAOYSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-propoxyanilino)cycloheptane-1-carbonitrile (CID 62742838) is 2-(4-propoxyanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-propoxyanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-propoxyanilino)cycloheptane-1-carbonitrile is CCCOc1ccc(NC2CCCCCC2C#N)cc1.
What is the InChIKey of 2-(4-propoxyanilino)cycloheptane-1-carbonitrile?
The InChIKey is PJEQVBADRKPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-12-20-16-10-8-15(9-11-16)19-17-7-5-3-4-6-14(17)13-18/h8-11,14,17,19H,2-7,12H2,1H3.
What are the key properties of 2-(4-propoxyanilino)cycloheptane-1-carbonitrile?
2-(4-propoxyanilino)cycloheptane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62742838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).