2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile

C12H17N3 — CID 71869059

IUPAC2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile
SMILESCN(CC#N)Cc1ccccc1N(C)C
InChIInChI=1S/C12H17N3/c1-14(2)12-7-5-4-6-11(12)10-15(3)9-8-13/h4-7H,9-10H2,1-3H3
InChIKeyGHHVXHRAEDZKIU-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.71
Rot. Bonds4

About 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile

2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile (PubChem CID 71869059) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile
PubChem CID71869059
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile
SMILESCN(CC#N)Cc1ccccc1N(C)C
InChIInChI=1S/C12H17N3/c1-14(2)12-7-5-4-6-11(12)10-15(3)9-8-13/h4-7H,9-10H2,1-3H3
InChIKeyGHHVXHRAEDZKIU-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile?
The IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile (CID 71869059) is 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile.
What is the SMILES notation for 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile?
The canonical SMILES for 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile is CN(CC#N)Cc1ccccc1N(C)C.
What is the InChIKey of 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile?
The InChIKey is GHHVXHRAEDZKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-14(2)12-7-5-4-6-11(12)10-15(3)9-8-13/h4-7H,9-10H2,1-3H3.
What are the key properties of 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile?
2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile has a molecular weight of 203.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile is sourced from PubChem (CID 71869059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).