4-methyl-2-(prop-2-ynylamino)benzonitrile

C11H10N2 — CID 62307299

IUPAC4-methyl-2-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1cc(C)ccc1C#N
InChIInChI=1S/C11H10N2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7,13H,6H2,2H3
InChIKeySTRYVINFZRRTPH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.91
Rot. Bonds2

About 4-methyl-2-(prop-2-ynylamino)benzonitrile

4-methyl-2-(prop-2-ynylamino)benzonitrile (PubChem CID 62307299) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-methyl-2-(prop-2-ynylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(prop-2-ynylamino)benzonitrile
PubChem CID62307299
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name4-methyl-2-(prop-2-ynylamino)benzonitrile
SMILESC#CCNc1cc(C)ccc1C#N
InChIInChI=1S/C11H10N2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7,13H,6H2,2H3
InChIKeySTRYVINFZRRTPH-UHFFFAOYSA-N
XLogP1.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
CID 106338578
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylbenzonitrile
CID 83110072
2-(2-aminobutylamino)-4-methylbenzonitrile
CID 63731405
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169420
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 62879958
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(prop-2-ynylamino)benzonitrile?
The IUPAC name of 4-methyl-2-(prop-2-ynylamino)benzonitrile (CID 62307299) is 4-methyl-2-(prop-2-ynylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(prop-2-ynylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-(prop-2-ynylamino)benzonitrile is C#CCNc1cc(C)ccc1C#N.
What is the InChIKey of 4-methyl-2-(prop-2-ynylamino)benzonitrile?
The InChIKey is STRYVINFZRRTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-3-6-13-11-7-9(2)4-5-10(11)8-12/h1,4-5,7,13H,6H2,2H3.
What are the key properties of 4-methyl-2-(prop-2-ynylamino)benzonitrile?
4-methyl-2-(prop-2-ynylamino)benzonitrile has a molecular weight of 170.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(prop-2-ynylamino)benzonitrile is sourced from PubChem (CID 62307299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).