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

C15H23N3O — CID 79083153

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine
SMILESc1ccc(CCNCC2CN3CCCC3CO2)nc1
InChIInChI=1S/C15H23N3O/c1-2-7-17-13(4-1)6-8-16-10-15-11-18-9-3-5-14(18)12-19-15/h1-2,4,7,14-16H,3,5-6,8-12H2
InChIKeyVNCIJXOJQIBBSW-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.08
Rot. Bonds5

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine (PubChem CID 79083153) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine
PubChem CID79083153
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine
SMILESc1ccc(CCNCC2CN3CCCC3CO2)nc1
InChIInChI=1S/C15H23N3O/c1-2-7-17-13(4-1)6-8-16-10-15-11-18-9-3-5-14(18)12-19-15/h1-2,4,7,14-16H,3,5-6,8-12H2
InChIKeyVNCIJXOJQIBBSW-UHFFFAOYSA-N
XLogP1.08
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194480
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-bromo-2-pyridinyl)methyl]methanamine
CID 78961701
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazo[1,2-a]pyridin-5-amine
CID 102625691
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 116521121
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 104753636
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 78942849
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethanesulfonamide
CID 114385080
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79082475
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231

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)-2-pyridin-2-ylethanamine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine (CID 79083153) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine is c1ccc(CCNCC2CN3CCCC3CO2)nc1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine?
The InChIKey is VNCIJXOJQIBBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-7-17-13(4-1)6-8-16-10-15-11-18-9-3-5-14(18)12-19-15/h1-2,4,7,14-16H,3,5-6,8-12H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-2-ylethanamine has a molecular weight of 261.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-2-pyridin-2-ylethanamine is sourced from PubChem (CID 79083153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).