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

C14H19N3O — CID 84631965

IUPAC4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCNCCCC1COc2c(C#N)cccc2N1C
InChIInChI=1S/C14H19N3O/c1-16-8-4-6-12-10-18-14-11(9-15)5-3-7-13(14)17(12)2/h3,5,7,12,16H,4,6,8,10H2,1-2H3
InChIKeyXYDOBQNYDWGVHX-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.76
Rot. Bonds4

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

4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (PubChem CID 84631965) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
PubChem CID84631965
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
SMILESCNCCCC1COc2c(C#N)cccc2N1C
InChIInChI=1S/C14H19N3O/c1-16-8-4-6-12-10-18-14-11(9-15)5-3-7-13(14)17(12)2/h3,5,7,12,16H,4,6,8,10H2,1-2H3
InChIKeyXYDOBQNYDWGVHX-UHFFFAOYSA-N
XLogP1.76
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84626628
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84620174
3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile
CID 84622350
2-(8-amino-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetonitrile
CID 84619999
N-methyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-2-yl]propan-1-amine
CID 117198098
2-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)ethanamine
CID 84620761
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 84628804
methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84633746
3-(1-ethyl-4-fluoro-2,3-dihydroindol-2-yl)-N-methylpropan-1-amine
CID 117198830
methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84628331
3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 84645581
(1S)-1-[2-(methylamino)ethyl]-3,4-dihydro-1H-isochromene-5-carbonitrile
CID 134218408

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile (CID 84631965) is 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is CNCCCC1COc2c(C#N)cccc2N1C.
What is the InChIKey of 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
The InChIKey is XYDOBQNYDWGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-8-4-6-12-10-18-14-11(9-15)5-3-7-13(14)17(12)2/h3,5,7,12,16H,4,6,8,10H2,1-2H3.
What are the key properties of 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile?
4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 84631965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).