4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile

C18H18N2O — CID 43692400

IUPAC4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
SMILESCC(NC1CCOc2ccccc21)c1ccc(C#N)cc1
InChIInChI=1S/C18H18N2O/c1-13(15-8-6-14(12-19)7-9-15)20-17-10-11-21-18-5-3-2-4-16(17)18/h2-9,13,17,20H,10-11H2,1H3
InChIKeyUVCQNWKYLYEFQW-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.73
Rot. Bonds3

About 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile

4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile (PubChem CID 43692400) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
PubChem CID43692400
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
SMILESCC(NC1CCOc2ccccc21)c1ccc(C#N)cc1
InChIInChI=1S/C18H18N2O/c1-13(15-8-6-14(12-19)7-9-15)20-17-10-11-21-18-5-3-2-4-16(17)18/h2-9,13,17,20H,10-11H2,1H3
InChIKeyUVCQNWKYLYEFQW-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile (CID 43692400) is 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile is CC(NC1CCOc2ccccc21)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile?
The InChIKey is UVCQNWKYLYEFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(15-8-6-14(12-19)7-9-15)20-17-10-11-21-18-5-3-2-4-16(17)18/h2-9,13,17,20H,10-11H2,1H3.
What are the key properties of 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile?
4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 43692400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).