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

C16H15N3O — CID 104716737

IUPAC2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1cccc(N2CCOc3ccccc3C2)c1N
InChIInChI=1S/C16H15N3O/c17-10-12-5-3-6-14(16(12)18)19-8-9-20-15-7-2-1-4-13(15)11-19/h1-7H,8-9,11,18H2
InChIKeyRLXBBAOIKJSHHA-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.54
Rot. Bonds1

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

2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (PubChem CID 104716737) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
PubChem CID104716737
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1cccc(N2CCOc3ccccc3C2)c1N
InChIInChI=1S/C16H15N3O/c17-10-12-5-3-6-14(16(12)18)19-8-9-20-15-7-2-1-4-13(15)11-19/h1-7H,8-9,11,18H2
InChIKeyRLXBBAOIKJSHHA-UHFFFAOYSA-N
XLogP2.54
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
CID 107927465
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558
2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 107276344
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
[2-bromo-6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)phenyl]methanamine
CID 114879674
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-methylaniline
CID 63189674
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine
CID 63189288
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
CID 79839491
4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 104716925
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The IUPAC name of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (CID 104716737) is 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.
What is the SMILES notation for 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The canonical SMILES for 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile is N#Cc1cccc(N2CCOc3ccccc3C2)c1N.
What is the InChIKey of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The InChIKey is RLXBBAOIKJSHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-10-12-5-3-6-14(16(12)18)19-8-9-20-15-7-2-1-4-13(15)11-19/h1-7H,8-9,11,18H2.
What are the key properties of 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.54, 1 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)benzonitrile is sourced from PubChem (CID 104716737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).