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

C12H12N2 — CID 107107122

IUPAC3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(C)c1c(C)cccc1C#N
InChIInChI=1S/C12H12N2/c1-4-8-14(3)12-10(2)6-5-7-11(12)9-13/h1,5-7H,8H2,2-3H3
InChIKeyKABQDZSMHQRUCH-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.94
Rot. Bonds2

About 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile

3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile (PubChem CID 107107122) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
PubChem CID107107122
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(C)c1c(C)cccc1C#N
InChIInChI=1S/C12H12N2/c1-4-8-14(3)12-10(2)6-5-7-11(12)9-13/h1,5-7H,8H2,2-3H3
InChIKeyKABQDZSMHQRUCH-UHFFFAOYSA-N
XLogP1.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
CID 107199604
2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
CID 107107039
2-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 107106481
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
CID 107106506
3-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 107106576
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 107106729
2-ethynyl-3-methylbenzonitrile
CID 173092424
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343
2-[1-cyclopropylethyl(methyl)amino]-3-methylbenzonitrile
CID 107106504
2-methylbenzonitrile
CID 162098401
2-amino-4-[methyl(prop-2-ynyl)amino]benzonitrile
CID 130935351
(2,6-dimethyl-N-prop-2-ynylanilino)oxy hypochlorite
CID 20510054

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile (CID 107107122) is 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile is C#CCN(C)c1c(C)cccc1C#N.
What is the InChIKey of 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile?
The InChIKey is KABQDZSMHQRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-4-8-14(3)12-10(2)6-5-7-11(12)9-13/h1,5-7H,8H2,2-3H3.
What are the key properties of 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile?
3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile has a molecular weight of 184.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile is sourced from PubChem (CID 107107122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).