2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile

C17H16N2O2 — CID 81296353

IUPAC2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC2CCOc3ccccc32)c1
InChIInChI=1S/C17H16N2O2/c1-20-13-7-6-12(11-18)16(10-13)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10,15,19H,8-9H2,1H3
InChIKeyKVVVBCBUDXIFAB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.50
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile

2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile (PubChem CID 81296353) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
PubChem CID81296353
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NC2CCOc3ccccc32)c1
InChIInChI=1S/C17H16N2O2/c1-20-13-7-6-12(11-18)16(10-13)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10,15,19H,8-9H2,1H3
InChIKeyKVVVBCBUDXIFAB-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

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
CID 82707909
N-(2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43763115
3-[(6-methoxy-3,4-dihydro-2H-chromen-4-yl)amino]benzonitrile
CID 43762546
N-(3-bromo-5-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 82860676
N-(3,4-dihydro-2H-chromen-4-yl)-5-methoxypyrimidin-2-amine
CID 114600554
2-chloro-6-(3,4-dihydro-2H-chromen-4-ylamino)pyridine-4-carbonitrile
CID 83077158
4-bromo-2-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 114901907
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
N-(2,5-dibromophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43789312
2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile
CID 43203323
6-bromo-N-(4-methoxy-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 62871864
N-(3-bromo-5-chloro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43689315

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile (CID 81296353) is 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile is COc1ccc(C#N)c(NC2CCOc3ccccc32)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile?
The InChIKey is KVVVBCBUDXIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-20-13-7-6-12(11-18)16(10-13)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10,15,19H,8-9H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile?
2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile 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 2-(3,4-dihydro-2H-chromen-4-ylamino)-4-methoxybenzonitrile is sourced from PubChem (CID 81296353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).