2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile

C15H19N3O — CID 55159850

IUPAC2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
SMILESN#CC(CN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C15H19N3O/c16-9-14(17-13-5-6-13)11-18-7-8-19-15-4-2-1-3-12(15)10-18/h1-4,13-14,17H,5-8,10-11H2
InChIKeyZFOXYPBWWHGROD-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.53
Rot. Bonds4

About 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile

2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile (PubChem CID 55159850) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
PubChem CID55159850
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile
SMILESN#CC(CN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C15H19N3O/c16-9-14(17-13-5-6-13)11-18-7-8-19-15-4-2-1-3-12(15)10-18/h1-4,13-14,17H,5-8,10-11H2
InChIKeyZFOXYPBWWHGROD-UHFFFAOYSA-N
XLogP1.53
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenylpropanenitrile
CID 64536951
1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193244
2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile
CID 63193336
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopentanamine
CID 55160032
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193160
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)prop-2-enyl]cyclopropanamine
CID 103070562
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine
CID 63192957
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile (CID 55159850) is 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile is N#CC(CN1CCOc2ccccc2C1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile?
The InChIKey is ZFOXYPBWWHGROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-9-14(17-13-5-6-13)11-18-7-8-19-15-4-2-1-3-12(15)10-18/h1-4,13-14,17H,5-8,10-11H2.
What are the key properties of 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile?
2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile is sourced from PubChem (CID 55159850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).