3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile

C14H19N3O — CID 118191920

IUPAC3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile
SMILESCC1Nc2cc(N)ccc2OC1CC(C)(C)C#N
InChIInChI=1S/C14H19N3O/c1-9-13(7-14(2,3)8-15)18-12-5-4-10(16)6-11(12)17-9/h4-6,9,13,17H,7,16H2,1-3H3
InChIKeySQKUOXXRIBWEPM-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.77
Rot. Bonds2

About 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile

3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile (PubChem CID 118191920) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile
PubChem CID118191920
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile
SMILESCC1Nc2cc(N)ccc2OC1CC(C)(C)C#N
InChIInChI=1S/C14H19N3O/c1-9-13(7-14(2,3)8-15)18-12-5-4-10(16)6-11(12)17-9/h4-6,9,13,17H,7,16H2,1-3H3
InChIKeySQKUOXXRIBWEPM-UHFFFAOYSA-N
XLogP2.77
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile (CID 118191920) is 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile is CC1Nc2cc(N)ccc2OC1CC(C)(C)C#N.
What is the InChIKey of 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile?
The InChIKey is SQKUOXXRIBWEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-13(7-14(2,3)8-15)18-12-5-4-10(16)6-11(12)17-9/h4-6,9,13,17H,7,16H2,1-3H3.
What are the key properties of 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile?
3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile has a molecular weight of 245.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 118191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).