3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile

C17H16N2O2 — CID 43762546

IUPAC3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
SMILESCOc1ccc2c(c1)C(Nc1cccc(C#N)c1)CCO2
InChIInChI=1S/C17H16N2O2/c1-20-14-5-6-17-15(10-14)16(7-8-21-17)19-13-4-2-3-12(9-13)11-18/h2-6,9-10,16,19H,7-8H2,1H3
InChIKeyKZZIJJILQYCRSG-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.50
Rot. Bonds3

About 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile

3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile (PubChem CID 43762546) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
PubChem CID43762546
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
SMILESCOc1ccc2c(c1)C(Nc1cccc(C#N)c1)CCO2
InChIInChI=1S/C17H16N2O2/c1-20-14-5-6-17-15(10-14)16(7-8-21-17)19-13-4-2-3-12(9-13)11-18/h2-6,9-10,16,19H,7-8H2,1H3
InChIKeyKZZIJJILQYCRSG-UHFFFAOYSA-N
XLogP3.50
TPSA54.28 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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43765168
[3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]methanol
CID 43784761
2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
CID 81296353
N-(2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43763115
6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43755539
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 104663697
6-methoxy-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-amine
CID 82720276
N-(2,5-dibromophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43789312
N-benzyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 12851988
N-(2-chloro-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43772699
6-methoxy-N-(2-methoxyethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43756306
N-(3-bromo-5-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 82860676

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile (CID 43762546) is 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile is COc1ccc2c(c1)C(Nc1cccc(C#N)c1)CCO2.
What is the InChIKey of 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile?
The InChIKey is KZZIJJILQYCRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-20-14-5-6-17-15(10-14)16(7-8-21-17)19-13-4-2-3-12(9-13)11-18/h2-6,9-10,16,19H,7-8H2,1H3.
What are the key properties of 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile?
3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile is sourced from PubChem (CID 43762546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).