3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile

C14H20N2 — CID 107106506

IUPAC3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(C)c1c(C)cccc1C#N
InChIInChI=1S/C14H20N2/c1-5-13(6-2)16(4)14-11(3)8-7-9-12(14)10-15/h7-9,13H,5-6H2,1-4H3
InChIKeyFIFNQLQQTJSZQZ-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.49
Rot. Bonds4

About 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile

3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile (PubChem CID 107106506) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
PubChem CID107106506
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
SMILESCCC(CC)N(C)c1c(C)cccc1C#N
InChIInChI=1S/C14H20N2/c1-5-13(6-2)16(4)14-11(3)8-7-9-12(14)10-15/h7-9,13H,5-6H2,1-4H3
InChIKeyFIFNQLQQTJSZQZ-UHFFFAOYSA-N
XLogP3.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-cyclopropylethyl(methyl)amino]-3-methylbenzonitrile
CID 107106504
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343
3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
CID 107107122
2-[1-(2-fluorophenyl)ethyl-methylamino]-3-methylbenzonitrile
CID 107106853
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
CID 107107039
2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
CID 107199604
2-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 107106481
3-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 107106576
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
2-methylbenzonitrile
CID 162098401

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile (CID 107106506) is 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile is CCC(CC)N(C)c1c(C)cccc1C#N.
What is the InChIKey of 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile?
The InChIKey is FIFNQLQQTJSZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-13(6-2)16(4)14-11(3)8-7-9-12(14)10-15/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile?
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 107106506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).