3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile

C13H16N2 — CID 107107233

IUPAC3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1NC1CC(C)C1
InChIInChI=1S/C13H16N2/c1-9-6-12(7-9)15-13-10(2)4-3-5-11(13)8-14/h3-5,9,12,15H,6-7H2,1-2H3
InChIKeyJZBGZXIEDWFAPM-UHFFFAOYSA-N
MW200.29 g/mol
LogP3.08
Rot. Bonds2

About 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile

3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile (PubChem CID 107107233) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
PubChem CID107107233
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1NC1CC(C)C1
InChIInChI=1S/C13H16N2/c1-9-6-12(7-9)15-13-10(2)4-3-5-11(13)8-14/h3-5,9,12,15H,6-7H2,1-2H3
InChIKeyJZBGZXIEDWFAPM-UHFFFAOYSA-N
XLogP3.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
3-methyl-2-(piperidin-3-ylamino)benzonitrile
CID 107111395
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-methylbenzonitrile
CID 107106362
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
CID 107111129
2-(2,6-dimethylanilino)benzonitrile
CID 29041998
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
2-[(3,5-dimethylcyclohexyl)amino]-6-methylpyridine-3-carbonitrile
CID 64734058
2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
CID 115768121

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile (CID 107107233) is 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile is Cc1cccc(C#N)c1NC1CC(C)C1.
What is the InChIKey of 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile?
The InChIKey is JZBGZXIEDWFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-9-6-12(7-9)15-13-10(2)4-3-5-11(13)8-14/h3-5,9,12,15H,6-7H2,1-2H3.
What are the key properties of 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile?
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 107107233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).