N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine

C17H32N2O — CID 82932504

IUPACN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine
SMILESCCNC(C1CCCCCC1)C1CN2CCCC2CO1
InChIInChI=1S/C17H32N2O/c1-2-18-17(14-8-5-3-4-6-9-14)16-12-19-11-7-10-15(19)13-20-16/h14-18H,2-13H2,1H3
InChIKeyIRRJWCPYDZCUMF-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.80
Rot. Bonds4

About N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine

N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine (PubChem CID 82932504) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine
PubChem CID82932504
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine
SMILESCCNC(C1CCCCCC1)C1CN2CCCC2CO1
InChIInChI=1S/C17H32N2O/c1-2-18-17(14-8-5-3-4-6-9-14)16-12-19-11-7-10-15(19)13-20-16/h14-18H,2-13H2,1H3
InChIKeyIRRJWCPYDZCUMF-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.80
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-yl(cycloheptyl)methyl]ethanamine?
The IUPAC name of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine (CID 82932504) is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine.
What is the SMILES notation for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine?
The canonical SMILES for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine is CCNC(C1CCCCCC1)C1CN2CCCC2CO1.
What is the InChIKey of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine?
The InChIKey is IRRJWCPYDZCUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-2-18-17(14-8-5-3-4-6-9-14)16-12-19-11-7-10-15(19)13-20-16/h14-18H,2-13H2,1H3.
What are the key properties of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine?
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cycloheptyl)methyl]ethanamine has a molecular weight of 280.46 g/mol, XLogP of 2.80, 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-yl(cycloheptyl)methyl]ethanamine is sourced from PubChem (CID 82932504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).