2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile

C13H19N3O — CID 54889344

IUPAC2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)NCCN(C)C)cc1
InChIInChI=1S/C13H19N3O/c1-16(2)9-8-15-13(10-14)11-4-6-12(17-3)7-5-11/h4-7,13,15H,8-9H2,1-3H3
InChIKeyXMLIAROANKPCCG-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.41
Rot. Bonds6

About 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile

2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 54889344) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
PubChem CID54889344
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)NCCN(C)C)cc1
InChIInChI=1S/C13H19N3O/c1-16(2)9-8-15-13(10-14)11-4-6-12(17-3)7-5-11/h4-7,13,15H,8-9H2,1-3H3
InChIKeyXMLIAROANKPCCG-UHFFFAOYSA-N
XLogP1.41
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
(2S)-2-(4-methoxyphenyl)-2-(2-phenylethylamino)acetonitrile
CID 28699549
2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetonitrile
CID 61005956
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
CID 84817292
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
2-[(2-fluorophenyl)methylamino]-2-(4-methoxyphenyl)acetonitrile
CID 82019858
2-[2-(dimethylamino)ethylamino]-2-(6-methoxynaphthalen-2-yl)ethanol
CID 61055334

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile (CID 54889344) is 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)NCCN(C)C)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is XMLIAROANKPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-16(2)9-8-15-13(10-14)11-4-6-12(17-3)7-5-11/h4-7,13,15H,8-9H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile?
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 54889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).