1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine

C15H20N4O — CID 79071452

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CC1CN2CCCC2CO1
InChIInChI=1S/C15H20N4O/c16-11-3-4-15-14(6-11)17-10-19(15)8-13-7-18-5-1-2-12(18)9-20-13/h3-4,6,10,12-13H,1-2,5,7-9,16H2
InChIKeyZXEFBXSNDKEWMG-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.48
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine (PubChem CID 79071452) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine
PubChem CID79071452
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CC1CN2CCCC2CO1
InChIInChI=1S/C15H20N4O/c16-11-3-4-15-14(6-11)17-10-19(15)8-13-7-18-5-1-2-12(18)9-20-13/h3-4,6,10,12-13H,1-2,5,7-9,16H2
InChIKeyZXEFBXSNDKEWMG-UHFFFAOYSA-N
XLogP1.48
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
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 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine (CID 79071452) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine is Nc1ccc2c(c1)ncn2CC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine?
The InChIKey is ZXEFBXSNDKEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-11-3-4-15-14(6-11)17-10-19(15)8-13-7-18-5-1-2-12(18)9-20-13/h3-4,6,10,12-13H,1-2,5,7-9,16H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine has a molecular weight of 272.35 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 79071452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).