3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile

C14H21N3 — CID 170695975

IUPAC3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
SMILESCCN(CCN(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-4-17(9-8-16(2)3)12-14-7-5-6-13(10-14)11-15/h5-7,10H,4,8-9,12H2,1-3H3
InChIKeyZZHJNYQEEXLZSS-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.94
Rot. Bonds6

About 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile

3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile (PubChem CID 170695975) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
PubChem CID170695975
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
SMILESCCN(CCN(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H21N3/c1-4-17(9-8-16(2)3)12-14-7-5-6-13(10-14)11-15/h5-7,10H,4,8-9,12H2,1-3H3
InChIKeyZZHJNYQEEXLZSS-UHFFFAOYSA-N
XLogP1.94
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
CID 146083512
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile (CID 170695975) is 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile is CCN(CCN(C)C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile?
The InChIKey is ZZHJNYQEEXLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-17(9-8-16(2)3)12-14-7-5-6-13(10-14)11-15/h5-7,10H,4,8-9,12H2,1-3H3.
What are the key properties of 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile?
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile has a molecular weight of 231.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile is sourced from PubChem (CID 170695975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).