2-[(prop-2-ynylamino)methyl]benzonitrile

C11H10N2 — CID 28563080

IUPAC2-[(prop-2-ynylamino)methyl]benzonitrile
SMILESC#CCNCc1ccccc1C#N
InChIInChI=1S/C11H10N2/c1-2-7-13-9-11-6-4-3-5-10(11)8-12/h1,3-6,13H,7,9H2
InChIKeyGOMCVHLPZICNNC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About 2-[(prop-2-ynylamino)methyl]benzonitrile

2-[(prop-2-ynylamino)methyl]benzonitrile (PubChem CID 28563080) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(prop-2-ynylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(prop-2-ynylamino)methyl]benzonitrile
PubChem CID28563080
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name2-[(prop-2-ynylamino)methyl]benzonitrile
SMILESC#CCNCc1ccccc1C#N
InChIInChI=1S/C11H10N2/c1-2-7-13-9-11-6-4-3-5-10(11)8-12/h1,3-6,13H,7,9H2
InChIKeyGOMCVHLPZICNNC-UHFFFAOYSA-N
XLogP1.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
N-[(2-ethylphenyl)methyl]prop-2-yn-1-amine
CID 62392759
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
2-[[(2,2-dimethylcyclopropyl)methylamino]methyl]benzonitrile
CID 103851701
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
N-[(2-cyanophenyl)methyl]-N-ethyl-2-(prop-2-ynylamino)acetamide
CID 79287312
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
CID 66090461
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-ynylamino)methyl]benzonitrile?
The IUPAC name of 2-[(prop-2-ynylamino)methyl]benzonitrile (CID 28563080) is 2-[(prop-2-ynylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(prop-2-ynylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(prop-2-ynylamino)methyl]benzonitrile is C#CCNCc1ccccc1C#N.
What is the InChIKey of 2-[(prop-2-ynylamino)methyl]benzonitrile?
The InChIKey is GOMCVHLPZICNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-2-7-13-9-11-6-4-3-5-10(11)8-12/h1,3-6,13H,7,9H2.
What are the key properties of 2-[(prop-2-ynylamino)methyl]benzonitrile?
2-[(prop-2-ynylamino)methyl]benzonitrile has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-ynylamino)methyl]benzonitrile is sourced from PubChem (CID 28563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).