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

C13H16N2 — CID 115768121

IUPAC2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
SMILESCC1CC(NCc2ccccc2C#N)C1
InChIInChI=1S/C13H16N2/c1-10-6-13(7-10)15-9-12-5-3-2-4-11(12)8-14/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyOZDJIFXCSXAMHN-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.45
Rot. Bonds3

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

2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile (PubChem CID 115768121) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
PubChem CID115768121
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
SMILESCC1CC(NCc2ccccc2C#N)C1
InChIInChI=1S/C13H16N2/c1-10-6-13(7-10)15-9-12-5-3-2-4-11(12)8-14/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyOZDJIFXCSXAMHN-UHFFFAOYSA-N
XLogP2.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile
CID 113338452
2-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 113338430
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
2-[[(2-hydroxycyclopentyl)amino]methyl]benzonitrile
CID 115768010
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-methyl-6-[[(3-methylcyclobutyl)amino]methyl]phenol
CID 115908013
2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957
2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000
2-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 114017972
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[[(2,2-dimethylcyclopropyl)methylamino]methyl]benzonitrile
CID 103851701
5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-2-carbonitrile
CID 115675922

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile (CID 115768121) is 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile is CC1CC(NCc2ccccc2C#N)C1.
What is the InChIKey of 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile?
The InChIKey is OZDJIFXCSXAMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-6-13(7-10)15-9-12-5-3-2-4-11(12)8-14/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile?
2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 115768121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).