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

C16H25N3O — CID 79941103

IUPAC4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
SMILESCOc1ccc(N)cc1CN1CC2CCCN2CC1C
InChIInChI=1S/C16H25N3O/c1-12-9-18-7-3-4-15(18)11-19(12)10-13-8-14(17)5-6-16(13)20-2/h5-6,8,12,15H,3-4,7,9-11,17H2,1-2H3
InChIKeyIZHNPPNLPAYIFL-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.95
Rot. Bonds3

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

4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline (PubChem CID 79941103) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
PubChem CID79941103
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
SMILESCOc1ccc(N)cc1CN1CC2CCCN2CC1C
InChIInChI=1S/C16H25N3O/c1-12-9-18-7-3-4-15(18)11-19(12)10-13-8-14(17)5-6-16(13)20-2/h5-6,8,12,15H,3-4,7,9-11,17H2,1-2H3
InChIKeyIZHNPPNLPAYIFL-UHFFFAOYSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-methoxyaniline
CID 79940675
(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133
(3R,8aS)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603783
(3S,8aR)-2-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97159575
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
(3S,8aS)-3-methyl-2-[(2-prop-2-enoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604028
(3R,8aR)-2-[(2,5-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603779
[(2R)-1-[(5-amino-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 70140500
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline (CID 79941103) is 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline is COc1ccc(N)cc1CN1CC2CCCN2CC1C.
What is the InChIKey of 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline?
The InChIKey is IZHNPPNLPAYIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-9-18-7-3-4-15(18)11-19(12)10-13-8-14(17)5-6-16(13)20-2/h5-6,8,12,15H,3-4,7,9-11,17H2,1-2H3.
What are the key properties of 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline?
4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline is sourced from PubChem (CID 79941103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).