4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile

C14H25N3O — CID 64725504

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCOC2CCCCC21
InChIInChI=1S/C14H25N3O/c1-11(9-14(2,16)10-15)17-7-8-18-13-6-4-3-5-12(13)17/h11-13H,3-9,16H2,1-2H3
InChIKeySEIZBUSXASSMGG-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.65
Rot. Bonds3

About 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile (PubChem CID 64725504) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile
PubChem CID64725504
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCOC2CCCCC21
InChIInChI=1S/C14H25N3O/c1-11(9-14(2,16)10-15)17-7-8-18-13-6-4-3-5-12(13)17/h11-13H,3-9,16H2,1-2H3
InChIKeySEIZBUSXASSMGG-UHFFFAOYSA-N
XLogP1.65
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile (CID 64725504) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile is CC(CC(C)(N)C#N)N1CCOC2CCCCC21.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile?
The InChIKey is SEIZBUSXASSMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(9-14(2,16)10-15)17-7-8-18-13-6-4-3-5-12(13)17/h11-13H,3-9,16H2,1-2H3.
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile has a molecular weight of 251.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentanenitrile is sourced from PubChem (CID 64725504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).