4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile

C13H19N3 — CID 55149643

IUPAC4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
SMILESCN(C)CCN(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H19N3/c1-15(2)8-9-16(3)11-13-6-4-12(10-14)5-7-13/h4-7H,8-9,11H2,1-3H3
InChIKeyYJVKQOJKTCEGGX-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.55
Rot. Bonds5

About 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile

4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile (PubChem CID 55149643) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
PubChem CID55149643
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
SMILESCN(C)CCN(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H19N3/c1-15(2)8-9-16(3)11-13-6-4-12(10-14)5-7-13/h4-7H,8-9,11H2,1-3H3
InChIKeyYJVKQOJKTCEGGX-UHFFFAOYSA-N
XLogP1.55
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
N,N,N'-trimethyl-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 30326989
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 83083709
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
CID 77079691

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile (CID 55149643) is 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile is CN(C)CCN(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile?
The InChIKey is YJVKQOJKTCEGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-15(2)8-9-16(3)11-13-6-4-12(10-14)5-7-13/h4-7H,8-9,11H2,1-3H3.
What are the key properties of 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile?
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 55149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).