2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile

C13H18N2O3 — CID 43115147

IUPAC2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCCNC(C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-5-15-10(8-14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10,15H,5H2,1-4H3
InChIKeyNWTIRKZCIICYRZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.89
Rot. Bonds6

About 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile

2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 43115147) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID43115147
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCCNC(C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-5-15-10(8-14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10,15H,5H2,1-4H3
InChIKeyNWTIRKZCIICYRZ-UHFFFAOYSA-N
XLogP1.89
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 82020046
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
N,2-diethyl-1-(3,4,5-trimethoxyphenyl)butan-1-amine
CID 105013814
N-ethyl-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66204962
N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
CID 115819415
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887415
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 43115147) is 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile is CCNC(C#N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is NWTIRKZCIICYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5-15-10(8-14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10,15H,5H2,1-4H3.
What are the key properties of 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 43115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).