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

C16H25N3 — CID 79941257

IUPAC4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline
SMILESCC1CN2CCCC2CN1CCc1ccc(N)cc1
InChIInChI=1S/C16H25N3/c1-13-11-19-9-2-3-16(19)12-18(13)10-8-14-4-6-15(17)7-5-14/h4-7,13,16H,2-3,8-12,17H2,1H3
InChIKeyLWTZMVGRVLIRHP-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.98
Rot. Bonds3

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

4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline (PubChem CID 79941257) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline
PubChem CID79941257
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline
SMILESCC1CN2CCCC2CN1CCc1ccc(N)cc1
InChIInChI=1S/C16H25N3/c1-13-11-19-9-2-3-16(19)12-18(13)10-8-14-4-6-15(17)7-5-14/h4-7,13,16H,2-3,8-12,17H2,1H3
InChIKeyLWTZMVGRVLIRHP-UHFFFAOYSA-N
XLogP1.98
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-fluorophenyl)ethyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925729
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
[2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]phenyl]methanamine
CID 81314851
4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235
4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
CID 79941103
4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline
CID 95792036
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
N-methyl-1-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79945683
trimethyl-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]silane
CID 103438477
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
5-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,2,4-oxadiazole
CID 106408742

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline (CID 79941257) is 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline is CC1CN2CCCC2CN1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline?
The InChIKey is LWTZMVGRVLIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-13-11-19-9-2-3-16(19)12-18(13)10-8-14-4-6-15(17)7-5-14/h4-7,13,16H,2-3,8-12,17H2,1H3.
What are the key properties of 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline?
4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline has a molecular weight of 259.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline is sourced from PubChem (CID 79941257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).