4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile

C13H14N2O — CID 154404154

IUPAC4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile
SMILESCCOCCC#Cc1cc(C#N)ccc1N
InChIInChI=1S/C13H14N2O/c1-2-16-8-4-3-5-12-9-11(10-14)6-7-13(12)15/h6-7,9H,2,4,8,15H2,1H3
InChIKeyNYDNMVREGHLQLD-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.92
Rot. Bonds3

About 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile

4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile (PubChem CID 154404154) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile
PubChem CID154404154
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile
SMILESCCOCCC#Cc1cc(C#N)ccc1N
InChIInChI=1S/C13H14N2O/c1-2-16-8-4-3-5-12-9-11(10-14)6-7-13(12)15/h6-7,9H,2,4,8,15H2,1H3
InChIKeyNYDNMVREGHLQLD-UHFFFAOYSA-N
XLogP1.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile 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 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile?
The IUPAC name of 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile (CID 154404154) is 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile?
The canonical SMILES for 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile is CCOCCC#Cc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile?
The InChIKey is NYDNMVREGHLQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-16-8-4-3-5-12-9-11(10-14)6-7-13(12)15/h6-7,9H,2,4,8,15H2,1H3.
What are the key properties of 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile?
4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethoxybut-1-ynyl)benzonitrile is sourced from PubChem (CID 154404154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).