2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

C11H13N3O — CID 84619990

IUPAC2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
SMILESCC1Nc2ccc(C#N)cc2OC1CN
InChIInChI=1S/C11H13N3O/c1-7-11(6-13)15-10-4-8(5-12)2-3-9(10)14-7/h2-4,7,11,14H,6,13H2,1H3
InChIKeyBJLPIWHCTVVFSF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.08
Rot. Bonds1

About 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile (PubChem CID 84619990) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
PubChem CID84619990
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
SMILESCC1Nc2ccc(C#N)cc2OC1CN
InChIInChI=1S/C11H13N3O/c1-7-11(6-13)15-10-4-8(5-12)2-3-9(10)14-7/h2-4,7,11,14H,6,13H2,1H3
InChIKeyBJLPIWHCTVVFSF-UHFFFAOYSA-N
XLogP1.08
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 84619986
2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84626835
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
CID 84619869
3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile
CID 118191920
3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 53403839
2-fluoro-1,3-benzodioxole-5-carbonitrile
CID 150465599
1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627787
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
6-chloro-2-ethyl-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82719741
(2S)-2-fluoro-3-methyl-1,2,3,4-tetrahydroquinoline-6-carbonitrile
CID 167024945
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile (CID 84619990) is 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile is CC1Nc2ccc(C#N)cc2OC1CN.
What is the InChIKey of 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The InChIKey is BJLPIWHCTVVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7-11(6-13)15-10-4-8(5-12)2-3-9(10)14-7/h2-4,7,11,14H,6,13H2,1H3.
What are the key properties of 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 84619990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).