2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile

C12H12N2 — CID 62354695

IUPAC2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H12N2/c1-3-8-14-12(9-13)11-6-4-10(2)5-7-11/h1,4-7,12,14H,8H2,2H3
InChIKeyGCUORUMUACAODI-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.78
Rot. Bonds3

About 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile

2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 62354695) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID62354695
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(C)cc1
InChIInChI=1S/C12H12N2/c1-3-8-14-12(9-13)11-6-4-10(2)5-7-11/h1,4-7,12,14H,8H2,2H3
InChIKeyGCUORUMUACAODI-UHFFFAOYSA-N
XLogP1.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.78
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-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
CID 84816804
(2R)-2-(benzhydrylamino)-2-(4-methylphenyl)acetonitrile
CID 71293872
2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62354902

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile (CID 62354695) is 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is GCUORUMUACAODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-3-8-14-12(9-13)11-6-4-10(2)5-7-11/h1,4-7,12,14H,8H2,2H3.
What are the key properties of 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 184.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 62354695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).