2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile

C15H20N2O3 — CID 61006052

IUPAC2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESCOc1ccc(C(C#N)NCC2CCCO2)cc1OC
InChIInChI=1S/C15H20N2O3/c1-18-14-6-5-11(8-15(14)19-2)13(9-16)17-10-12-4-3-7-20-12/h5-6,8,12-13,17H,3-4,7,10H2,1-2H3
InChIKeySJHRSFXZTCSYID-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.04
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (PubChem CID 61006052) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
PubChem CID61006052
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESCOc1ccc(C(C#N)NCC2CCCO2)cc1OC
InChIInChI=1S/C15H20N2O3/c1-18-14-6-5-11(8-15(14)19-2)13(9-16)17-10-12-4-3-7-20-12/h5-6,8,12-13,17H,3-4,7,10H2,1-2H3
InChIKeySJHRSFXZTCSYID-UHFFFAOYSA-N
XLogP2.04
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 54887336
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
1-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 61039102
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817045
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269
2-(4-methoxy-3-methylphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 62133911
2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetonitrile
CID 61005449
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177
2-(5-ethylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 55062169
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 16790426

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (CID 61006052) is 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is COc1ccc(C(C#N)NCC2CCCO2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The InChIKey is SJHRSFXZTCSYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-18-14-6-5-11(8-15(14)19-2)13(9-16)17-10-12-4-3-7-20-12/h5-6,8,12-13,17H,3-4,7,10H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile has a molecular weight of 276.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 61006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).