2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile

C13H18N2O — CID 12794340

IUPAC2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile
SMILESCCOC(C#N)(c1cccc(C)c1)N(C)C
InChIInChI=1S/C13H18N2O/c1-5-16-13(10-14,15(3)4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3
InChIKeySAMNLWGHRPKGLE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.27
Rot. Bonds4

About 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile

2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile (PubChem CID 12794340) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile
PubChem CID12794340
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile
SMILESCCOC(C#N)(c1cccc(C)c1)N(C)C
InChIInChI=1S/C13H18N2O/c1-5-16-13(10-14,15(3)4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3
InChIKeySAMNLWGHRPKGLE-UHFFFAOYSA-N
XLogP2.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-(3-methylphenyl)ethanamine
CID 102386705
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
CID 137435813
ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
CID 23583579
ethane;(3R)-2-ethyl-N,N-dimethyl-3-(3-methylphenyl)-3-propoxypentan-1-amine
CID 142113853
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
bis(acetonitrile);azane;1,3-xylene
CID 70638628
3-(3-methylphenyl)but-3-enenitrile
CID 166829284
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
3-[2-ethoxypropan-2-yl(methyl)amino]benzonitrile
CID 155052455

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile?
The IUPAC name of 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile (CID 12794340) is 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile is CCOC(C#N)(c1cccc(C)c1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile?
The InChIKey is SAMNLWGHRPKGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-16-13(10-14,15(3)4)12-8-6-7-11(2)9-12/h6-9H,5H2,1-4H3.
What are the key properties of 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile?
2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-ethoxy-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 12794340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).