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

C17H23N3O — CID 63193336

IUPAC2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile
SMILESCC(C#N)(CCN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C17H23N3O/c1-17(13-18,19-15-6-7-15)8-9-20-10-11-21-16-5-3-2-4-14(16)12-20/h2-5,15,19H,6-12H2,1H3
InChIKeyAJXMTMACJXJTHH-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.31
Rot. Bonds5

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

2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile (PubChem CID 63193336) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile
PubChem CID63193336
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile
SMILESCC(C#N)(CCN1CCOc2ccccc2C1)NC1CC1
InChIInChI=1S/C17H23N3O/c1-17(13-18,19-15-6-7-15)8-9-20-10-11-21-16-5-3-2-4-14(16)12-20/h2-5,15,19H,6-12H2,1H3
InChIKeyAJXMTMACJXJTHH-UHFFFAOYSA-N
XLogP2.31
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile (CID 63193336) is 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile is CC(C#N)(CCN1CCOc2ccccc2C1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile?
The InChIKey is AJXMTMACJXJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(13-18,19-15-6-7-15)8-9-20-10-11-21-16-5-3-2-4-14(16)12-20/h2-5,15,19H,6-12H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile?
2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile has a molecular weight of 285.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbutanenitrile is sourced from PubChem (CID 63193336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).