2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile

C11H11N3 — CID 130935351

IUPAC2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(C)c1ccc(C#N)c(N)c1
InChIInChI=1S/C11H11N3/c1-3-6-14(2)10-5-4-9(8-12)11(13)7-10/h1,4-5,7H,6,13H2,2H3
InChIKeyZNIDJYRWKRBFGZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.21
Rot. Bonds2

About 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile

2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile (PubChem CID 130935351) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
PubChem CID130935351
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(C)c1ccc(C#N)c(N)c1
InChIInChI=1S/C11H11N3/c1-3-6-14(2)10-5-4-9(8-12)11(13)7-10/h1,4-5,7H,6,13H2,2H3
InChIKeyZNIDJYRWKRBFGZ-UHFFFAOYSA-N
XLogP1.21
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-prop-2-ynylbenzene-1,3-diamine
CID 130948301
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
4-amino-2-[methyl(prop-2-ynyl)amino]pyrimidine-5-carbonitrile
CID 155559132
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
4-chloro-N-methyl-N-prop-2-ynylaniline
CID 86098080
2-amino-4-[methyl(oxolan-3-yl)amino]benzonitrile
CID 82741711
2-amino-5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzonitrile
CID 105414204
2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
CID 115499206
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593
3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
CID 107107122
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile?
The IUPAC name of 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile (CID 130935351) is 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile?
The canonical SMILES for 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile is C#CCN(C)c1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile?
The InChIKey is ZNIDJYRWKRBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-3-6-14(2)10-5-4-9(8-12)11(13)7-10/h1,4-5,7H,6,13H2,2H3.
What are the key properties of 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile?
2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile is sourced from PubChem (CID 130935351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).