3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile

C17H16N2O2 — CID 104768058

IUPAC3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C17H16N2O2/c18-10-12-5-6-17(15(19)9-12)21-11-13-7-8-20-16-4-2-1-3-14(13)16/h1-6,9,13H,7-8,11,19H2
InChIKeyYPVHQWRRDBYBQB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.09
Rot. Bonds3

About 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile

3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile (PubChem CID 104768058) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
PubChem CID104768058
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCOc3ccccc32)c(N)c1
InChIInChI=1S/C17H16N2O2/c18-10-12-5-6-17(15(19)9-12)21-11-13-7-8-20-16-4-2-1-3-14(13)16/h1-6,9,13H,7-8,11,19H2
InChIKeyYPVHQWRRDBYBQB-UHFFFAOYSA-N
XLogP3.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768072
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
4-[(2-iodophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 113451150
3-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768037
4-[(2-bromo-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768526
(1S)-1-[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]ethanamine
CID 104768135
[3-bromo-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanol
CID 104768732
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768778
[4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanamine
CID 104768013
4-[(2-propan-2-ylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771996
[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)-5-fluorophenyl]methanol
CID 107698362
4-[(4-fluorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771987

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile?
The IUPAC name of 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile (CID 104768058) is 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CCOc3ccccc32)c(N)c1.
What is the InChIKey of 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile?
The InChIKey is YPVHQWRRDBYBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-10-12-5-6-17(15(19)9-12)21-11-13-7-8-20-16-4-2-1-3-14(13)16/h1-6,9,13H,7-8,11,19H2.
What are the key properties of 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile?
3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 104768058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).