3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile

C13H16N2 — CID 47053990

IUPAC3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C13H16N2/c1-15(9-11-5-6-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3
InChIKeyOPVPLEPGSOQUJD-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.40
Rot. Bonds4

About 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile

3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile (PubChem CID 47053990) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
PubChem CID47053990
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC1CC1
InChIInChI=1S/C13H16N2/c1-15(9-11-5-6-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3
InChIKeyOPVPLEPGSOQUJD-UHFFFAOYSA-N
XLogP2.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79707092
3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
5-[[(3-cyanophenyl)methyl-methylamino]methyl]oxolane-2-carbohydrazide
CID 63583170
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
3-[[(3-aminocyclopentyl)-methylamino]methyl]benzonitrile
CID 79469055
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile (CID 47053990) is 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)CC1CC1.
What is the InChIKey of 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile?
The InChIKey is OPVPLEPGSOQUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-15(9-11-5-6-11)10-13-4-2-3-12(7-13)8-14/h2-4,7,11H,5-6,9-10H2,1H3.
What are the key properties of 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile?
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 47053990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).