2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile

C15H14N2O3 — CID 43721156

IUPAC2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H14N2O3/c16-6-7-20-13-3-1-2-12(9-13)17-10-11-4-5-14(18)15(19)8-11/h1-5,8-9,17-19H,7,10H2
InChIKeyNSOKNECSTMCMDF-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.61
Rot. Bonds5

About 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile

2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43721156) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
PubChem CID43721156
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H14N2O3/c16-6-7-20-13-3-1-2-12(9-13)17-10-11-4-5-14(18)15(19)8-11/h1-5,8-9,17-19H,7,10H2
InChIKeyNSOKNECSTMCMDF-UHFFFAOYSA-N
XLogP2.61
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.61
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-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317142
2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 43715040
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(5-methylfuran-2-yl)methylamino]phenoxy]acetonitrile
CID 43721153

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile (CID 43721156) is 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile is N#CCOc1cccc(NCc2ccc(O)c(O)c2)c1.
What is the InChIKey of 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is NSOKNECSTMCMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-6-7-20-13-3-1-2-12(9-13)17-10-11-4-5-14(18)15(19)8-11/h1-5,8-9,17-19H,7,10H2.
What are the key properties of 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 270.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).