2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile

C13H17N3O — CID 63193160

IUPAC2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
SMILESCC(N)(C#N)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H17N3O/c1-13(15,9-14)10-16-6-7-17-12-5-3-2-4-11(12)8-16/h2-5H,6-8,10,15H2,1H3
InChIKeyAJFNWOZOQDSRAT-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.12
Rot. Bonds2

About 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile

2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile (PubChem CID 63193160) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
PubChem CID63193160
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
SMILESCC(N)(C#N)CN1CCOc2ccccc2C1
InChIInChI=1S/C13H17N3O/c1-13(15,9-14)10-16-6-7-17-12-5-3-2-4-11(12)8-16/h2-5H,6-8,10,15H2,1H3
InChIKeyAJFNWOZOQDSRAT-UHFFFAOYSA-N
XLogP1.12
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile (CID 63193160) is 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile is CC(N)(C#N)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
The InChIKey is AJFNWOZOQDSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(15,9-14)10-16-6-7-17-12-5-3-2-4-11(12)8-16/h2-5H,6-8,10,15H2,1H3.
What are the key properties of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile?
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile has a molecular weight of 231.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile is sourced from PubChem (CID 63193160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).