3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile

C13H16N2 — CID 114480812

IUPAC3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1(C)CC1
InChIInChI=1S/C13H16N2/c1-10-7-11(8-14)3-4-12(10)9-15-13(2)5-6-13/h3-4,7,15H,5-6,9H2,1-2H3
InChIKeyYQLYLDHRULFIEK-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.51
Rot. Bonds3

About 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile

3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile (PubChem CID 114480812) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
PubChem CID114480812
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1(C)CC1
InChIInChI=1S/C13H16N2/c1-10-7-11(8-14)3-4-12(10)9-15-13(2)5-6-13/h3-4,7,15H,5-6,9H2,1-2H3
InChIKeyYQLYLDHRULFIEK-UHFFFAOYSA-N
XLogP2.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
CID 114480166
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile (CID 114480812) is 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CNC1(C)CC1.
What is the InChIKey of 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile?
The InChIKey is YQLYLDHRULFIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-7-11(8-14)3-4-12(10)9-15-13(2)5-6-13/h3-4,7,15H,5-6,9H2,1-2H3.
What are the key properties of 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile?
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 114480812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).