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

C16H22Cl2N2O — CID 79078593

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine
SMILESCC(NCC1CN2CCCC2CO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-11(15-7-12(17)4-5-16(15)18)19-8-14-9-20-6-2-3-13(20)10-21-14/h4-5,7,11,13-14,19H,2-3,6,8-10H2,1H3
InChIKeyAWDBIBRJPVSRGS-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.51
Rot. Bonds4

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine (PubChem CID 79078593) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine
PubChem CID79078593
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine
SMILESCC(NCC1CN2CCCC2CO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H22Cl2N2O/c1-11(15-7-12(17)4-5-16(15)18)19-8-14-9-20-6-2-3-13(20)10-21-14/h4-5,7,11,13-14,19H,2-3,6,8-10H2,1H3
InChIKeyAWDBIBRJPVSRGS-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine (CID 79078593) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine is CC(NCC1CN2CCCC2CO1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine?
The InChIKey is AWDBIBRJPVSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-11(15-7-12(17)4-5-16(15)18)19-8-14-9-20-6-2-3-13(20)10-21-14/h4-5,7,11,13-14,19H,2-3,6,8-10H2,1H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine has a molecular weight of 329.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,5-dichlorophenyl)ethanamine is sourced from PubChem (CID 79078593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).