4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

C13H17N3O — CID 84626628

IUPAC4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCNCCC1COc2c(C#N)cccc2N1C
InChIInChI=1S/C13H17N3O/c1-15-7-6-11-9-17-13-10(8-14)4-3-5-12(13)16(11)2/h3-5,11,15H,6-7,9H2,1-2H3
InChIKeyRWTXTDAQMQOQAU-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds3

About 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile

4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (PubChem CID 84626628) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
PubChem CID84626628
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCNCCC1COc2c(C#N)cccc2N1C
InChIInChI=1S/C13H17N3O/c1-15-7-6-11-9-17-13-10(8-14)4-3-5-12(13)16(11)2/h3-5,11,15H,6-7,9H2,1-2H3
InChIKeyRWTXTDAQMQOQAU-UHFFFAOYSA-N
XLogP1.36
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (CID 84626628) is 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is CNCCC1COc2c(C#N)cccc2N1C.
What is the InChIKey of 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The InChIKey is RWTXTDAQMQOQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-15-7-6-11-9-17-13-10(8-14)4-3-5-12(13)16(11)2/h3-5,11,15H,6-7,9H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 84626628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).