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

C13H16N2O3 — CID 54887336

IUPAC2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O3/c14-7-11(15-8-10-2-1-5-18-10)9-3-4-12(16)13(17)6-9/h3-4,6,10-11,15-17H,1-2,5,8H2
InChIKeyGVAOGJYQKFRQFK-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.43
Rot. Bonds4

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

2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (PubChem CID 54887336) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
PubChem CID54887336
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H16N2O3/c14-7-11(15-8-10-2-1-5-18-10)9-3-4-12(16)13(17)6-9/h3-4,6,10-11,15-17H,1-2,5,8H2
InChIKeyGVAOGJYQKFRQFK-UHFFFAOYSA-N
XLogP1.43
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61006052
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817045
2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetonitrile
CID 61005449
2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61346986
2-(5-ethylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 55062169
2-(3-fluoro-4-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 107686173
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 83089110
2-(3,4-dibromophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 114077509
2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 61050569
2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817050
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (CID 54887336) is 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is N#CC(NCC1CCCO1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The InChIKey is GVAOGJYQKFRQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-7-11(15-8-10-2-1-5-18-10)9-3-4-12(16)13(17)6-9/h3-4,6,10-11,15-17H,1-2,5,8H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 54887336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).