N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine

C17H27N3O — CID 79929020

IUPACN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccccc1N1CCN2CCCC2C1
InChIInChI=1S/C17H27N3O/c1-21-12-8-18-13-15-5-2-3-7-17(15)20-11-10-19-9-4-6-16(19)14-20/h2-3,5,7,16,18H,4,6,8-14H2,1H3
InChIKeyPONKOPQFYNMJIQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.71
Rot. Bonds6

About N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine

N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 79929020) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID79929020
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccccc1N1CCN2CCCC2C1
InChIInChI=1S/C17H27N3O/c1-21-12-8-18-13-15-5-2-3-7-17(15)20-11-10-19-9-4-6-16(19)14-20/h2-3,5,7,16,18H,4,6,8-14H2,1H3
InChIKeyPONKOPQFYNMJIQ-UHFFFAOYSA-N
XLogP1.71
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.71
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

N-[[2-(3-ethylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059153
2-[2-(2-methoxyethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 102908462
1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
CID 79935349
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]-N-methylmethanamine
CID 63150727
N-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63058738
N-[[2-(2-ethylmorpholin-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059146
N-[[2-(4-cyclopentylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 62369129
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 79936936
2-[4-[2-[(2-methoxyethylamino)methyl]phenyl]piperazin-1-yl]ethanol
CID 63058807
2-methoxy-N-[[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63635351
N-[[2-(3-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 102961556
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine (CID 79929020) is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccccc1N1CCN2CCCC2C1.
What is the InChIKey of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is PONKOPQFYNMJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-21-12-8-18-13-15-5-2-3-7-17(15)20-11-10-19-9-4-6-16(19)14-20/h2-3,5,7,16,18H,4,6,8-14H2,1H3.
What are the key properties of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 289.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79929020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).