1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine

C14H19Cl2N3O — CID 106890562

IUPAC1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
SMILESNc1cc(Cl)c(NCC2CN3CCCC3CO2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O/c15-12-4-9(17)5-13(16)14(12)18-6-11-7-19-3-1-2-10(19)8-20-11/h4-5,10-11,18H,1-3,6-8,17H2
InChIKeyAXEDHTVJMREZDA-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.85
Rot. Bonds3

About 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine

1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine (PubChem CID 106890562) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
PubChem CID106890562
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
SMILESNc1cc(Cl)c(NCC2CN3CCCC3CO2)c(Cl)c1
InChIInChI=1S/C14H19Cl2N3O/c15-12-4-9(17)5-13(16)14(12)18-6-11-7-19-3-1-2-10(19)8-20-11/h4-5,10-11,18H,1-3,6-8,17H2
InChIKeyAXEDHTVJMREZDA-UHFFFAOYSA-N
XLogP2.85
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine?
The IUPAC name of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine (CID 106890562) is 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine is Nc1cc(Cl)c(NCC2CN3CCCC3CO2)c(Cl)c1.
What is the InChIKey of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine?
The InChIKey is AXEDHTVJMREZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c15-12-4-9(17)5-13(16)14(12)18-6-11-7-19-3-1-2-10(19)8-20-11/h4-5,10-11,18H,1-3,6-8,17H2.
What are the key properties of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine?
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine has a molecular weight of 316.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine is sourced from PubChem (CID 106890562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).