2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile

C14H16N2O2 — CID 107466686

IUPAC2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCC1CCC=CO1
InChIInChI=1S/C14H16N2O2/c1-17-13-7-4-5-11(9-15)14(13)16-10-12-6-2-3-8-18-12/h3-5,7-8,12,16H,2,6,10H2,1H3
InChIKeyMJFSENYWUXMUCB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.67
Rot. Bonds4

About 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile

2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile (PubChem CID 107466686) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile
PubChem CID107466686
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCC1CCC=CO1
InChIInChI=1S/C14H16N2O2/c1-17-13-7-4-5-11(9-15)14(13)16-10-12-6-2-3-8-18-12/h3-5,7-8,12,16H,2,6,10H2,1H3
InChIKeyMJFSENYWUXMUCB-UHFFFAOYSA-N
XLogP2.67
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile (CID 107466686) is 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile is COc1cccc(C#N)c1NCC1CCC=CO1.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile?
The InChIKey is MJFSENYWUXMUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-17-13-7-4-5-11(9-15)14(13)16-10-12-6-2-3-8-18-12/h3-5,7-8,12,16H,2,6,10H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile?
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.67, 4 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-pyran-2-ylmethylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).