4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile

C14H25N3O — CID 79082861

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1CN2CCCC2CO1
InChIInChI=1S/C14H25N3O/c1-14(2,11-15)5-6-16-8-13-9-17-7-3-4-12(17)10-18-13/h12-13,16H,3-10H2,1-2H3
InChIKeyCINCHSCHHGWAGR-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.38
Rot. Bonds5

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile (PubChem CID 79082861) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
PubChem CID79082861
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNCC1CN2CCCC2CO1
InChIInChI=1S/C14H25N3O/c1-14(2,11-15)5-6-16-8-13-9-17-7-3-4-12(17)10-18-13/h12-13,16H,3-10H2,1-2H3
InChIKeyCINCHSCHHGWAGR-UHFFFAOYSA-N
XLogP1.38
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4,4-dimethylpentanenitrile
CID 115653464
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79082475
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethanesulfonamide
CID 114385080
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(1-methylpiperidin-2-yl)ethanamine
CID 79082058
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-piperidin-4-ylmethanamine
CID 79708212
(2R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propan-2-ol
CID 106932276
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81419074
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,2-difluoroethanamine
CID 79083150
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 79071193

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile (CID 79082861) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNCC1CN2CCCC2CO1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile?
The InChIKey is CINCHSCHHGWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-14(2,11-15)5-6-16-8-13-9-17-7-3-4-12(17)10-18-13/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile has a molecular weight of 251.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79082861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).