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

C15H20N4O — CID 79082291

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
SMILESN#Cc1ccc(NCC2CN3CCCC3CO2)c(N)c1
InChIInChI=1S/C15H20N4O/c16-7-11-3-4-15(14(17)6-11)18-8-13-9-19-5-1-2-12(19)10-20-13/h3-4,6,12-13,18H,1-2,5,8-10,17H2
InChIKeyGHPPOOTXBODNFZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.42
Rot. Bonds3

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

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile (PubChem CID 79082291) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
PubChem CID79082291
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
SMILESN#Cc1ccc(NCC2CN3CCCC3CO2)c(N)c1
InChIInChI=1S/C15H20N4O/c16-7-11-3-4-15(14(17)6-11)18-8-13-9-19-5-1-2-12(19)10-20-13/h3-4,6,12-13,18H,1-2,5,8-10,17H2
InChIKeyGHPPOOTXBODNFZ-UHFFFAOYSA-N
XLogP1.42
TPSA74.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-3-aminobenzonitrile?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile (CID 79082291) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile is N#Cc1ccc(NCC2CN3CCCC3CO2)c(N)c1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile?
The InChIKey is GHPPOOTXBODNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-7-11-3-4-15(14(17)6-11)18-8-13-9-19-5-1-2-12(19)10-20-13/h3-4,6,12-13,18H,1-2,5,8-10,17H2.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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)-3-aminobenzonitrile is sourced from PubChem (CID 79082291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).