2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile

C16H16N2O3 — CID 107705213

IUPAC2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H16N2O3/c1-11(12-8-14(19)10-15(20)9-12)18-13-2-4-16(5-3-13)21-7-6-17/h2-5,8-11,18-20H,7H2,1H3
InChIKeyOOGPVNOKSBARTQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile

2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 107705213) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
PubChem CID107705213
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
SMILESCC(Nc1ccc(OCC#N)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H16N2O3/c1-11(12-8-14(19)10-15(20)9-12)18-13-2-4-16(5-3-13)21-7-6-17/h2-5,8-11,18-20H,7H2,1H3
InChIKeyOOGPVNOKSBARTQ-UHFFFAOYSA-N
XLogP3.17
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
5-[1-[4-(hydroxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107707113
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
2-[4-[1-(2-chlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43181580
N-[4-(cyanomethoxy)phenyl]-3,5-dihydroxybenzamide
CID 107703130
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956
2-[4-[1-(2,4-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 43758671
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile (CID 107705213) is 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile is CC(Nc1ccc(OCC#N)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is OOGPVNOKSBARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(12-8-14(19)10-15(20)9-12)18-13-2-4-16(5-3-13)21-7-6-17/h2-5,8-11,18-20H,7H2,1H3.
What are the key properties of 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile?
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 107705213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).