2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile

C17H16N2O2 — CID 43203323

IUPAC2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H16N2O2/c18-10-12-20-14-7-5-13(6-8-14)19-16-9-11-21-17-4-2-1-3-15(16)17/h1-8,16,19H,9,11-12H2
InChIKeyHJSXGCBRROFTJF-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile

2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile (PubChem CID 43203323) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile
PubChem CID43203323
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H16N2O2/c18-10-12-20-14-7-5-13(6-8-14)19-16-9-11-21-17-4-2-1-3-15(16)17/h1-8,16,19H,9,11-12H2
InChIKeyHJSXGCBRROFTJF-UHFFFAOYSA-N
XLogP3.52
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43194572
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
CID 81296353
2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile
CID 43632217
1-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenyl]ethanone
CID 115577788
N-(3-propoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43693706
2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43203268
3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
CID 43762546
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
CID 43786452
3-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropanenitrile
CID 62779889
N-(3,4-dihydro-2H-chromen-4-yl)-5-methoxypyrimidin-2-amine
CID 114600554

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile (CID 43203323) is 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile is N#CCOc1ccc(NC2CCOc3ccccc32)cc1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile?
The InChIKey is HJSXGCBRROFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-10-12-20-14-7-5-13(6-8-14)19-16-9-11-21-17-4-2-1-3-15(16)17/h1-8,16,19H,9,11-12H2.
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile?
2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 43203323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).