5-amino-2-octoxybenzonitrile

C15H22N2O — CID 26221

IUPAC5-amino-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(N)cc1C#N
InChIInChI=1S/C15H22N2O/c1-2-3-4-5-6-7-10-18-15-9-8-14(17)11-13(15)12-16/h8-9,11H,2-7,10,17H2,1H3
InChIKeyICDHMUOKNPVOIS-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.88
Rot. Bonds8

About 5-amino-2-octoxybenzonitrile

5-amino-2-octoxybenzonitrile (PubChem CID 26221) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-amino-2-octoxybenzonitrile.

Molecular Properties

Compound Name5-amino-2-octoxybenzonitrile
PubChem CID26221
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-amino-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(N)cc1C#N
InChIInChI=1S/C15H22N2O/c1-2-3-4-5-6-7-10-18-15-9-8-14(17)11-13(15)12-16/h8-9,11H,2-7,10,17H2,1H3
InChIKeyICDHMUOKNPVOIS-UHFFFAOYSA-N
XLogP3.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-octoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-octoxybenzonitrile?
The IUPAC name of 5-amino-2-octoxybenzonitrile (CID 26221) is 5-amino-2-octoxybenzonitrile.
What is the SMILES notation for 5-amino-2-octoxybenzonitrile?
The canonical SMILES for 5-amino-2-octoxybenzonitrile is CCCCCCCCOc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-octoxybenzonitrile?
The InChIKey is ICDHMUOKNPVOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-4-5-6-7-10-18-15-9-8-14(17)11-13(15)12-16/h8-9,11H,2-7,10,17H2,1H3.
What are the key properties of 5-amino-2-octoxybenzonitrile?
5-amino-2-octoxybenzonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-octoxybenzonitrile is sourced from PubChem (CID 26221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).