2-(but-2-ynylamino)-3-methoxybenzonitrile

C12H12N2O — CID 107467432

IUPAC2-(but-2-ynylamino)-3-methoxybenzonitrile
SMILESCC#CCNc1c(C#N)cccc1OC
InChIInChI=1S/C12H12N2O/c1-3-4-8-14-12-10(9-13)6-5-7-11(12)15-2/h5-7,14H,8H2,1-2H3
InChIKeyQKJVDPKTKRISQM-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.00
Rot. Bonds3

About 2-(but-2-ynylamino)-3-methoxybenzonitrile

2-(but-2-ynylamino)-3-methoxybenzonitrile (PubChem CID 107467432) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(but-2-ynylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(but-2-ynylamino)-3-methoxybenzonitrile
PubChem CID107467432
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(but-2-ynylamino)-3-methoxybenzonitrile
SMILESCC#CCNc1c(C#N)cccc1OC
InChIInChI=1S/C12H12N2O/c1-3-4-8-14-12-10(9-13)6-5-7-11(12)15-2/h5-7,14H,8H2,1-2H3
InChIKeyQKJVDPKTKRISQM-UHFFFAOYSA-N
XLogP2.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(but-2-ynylamino)-3-methoxybenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(but-2-ynylamino)-3-methoxybenzonitrile (CID 107467432) is 2-(but-2-ynylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(but-2-ynylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(but-2-ynylamino)-3-methoxybenzonitrile is CC#CCNc1c(C#N)cccc1OC.
What is the InChIKey of 2-(but-2-ynylamino)-3-methoxybenzonitrile?
The InChIKey is QKJVDPKTKRISQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-3-4-8-14-12-10(9-13)6-5-7-11(12)15-2/h5-7,14H,8H2,1-2H3.
What are the key properties of 2-(but-2-ynylamino)-3-methoxybenzonitrile?
2-(but-2-ynylamino)-3-methoxybenzonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107467432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).