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

C14H21N3 — CID 115550711

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCN2CCCC2C1
InChIInChI=1S/C14H21N3/c1-11-4-2-6-13(15)14(11)17-9-8-16-7-3-5-12(16)10-17/h2,4,6,12H,3,5,7-10,15H2,1H3
InChIKeyWKHBVCZVZRZHPE-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds1

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline (PubChem CID 115550711) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
PubChem CID115550711
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCN2CCCC2C1
InChIInChI=1S/C14H21N3/c1-11-4-2-6-13(15)14(11)17-9-8-16-7-3-5-12(16)10-17/h2,4,6,12H,3,5,7-10,15H2,1H3
InChIKeyWKHBVCZVZRZHPE-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
CID 115550494
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866
7-(2-amino-6-methylphenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 115550683
2-(azocan-1-yl)-3-methylaniline
CID 115549922
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
2-(2,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929599
[2-(4-cyclopentylpiperazin-1-yl)-3-methylphenyl]methanamine
CID 107105667
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
2-methyl-3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 55159356
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline (CID 115550711) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline is Cc1cccc(N)c1N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline?
The InChIKey is WKHBVCZVZRZHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-4-2-6-13(15)14(11)17-9-8-16-7-3-5-12(16)10-17/h2,4,6,12H,3,5,7-10,15H2,1H3.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline has a molecular weight of 231.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline is sourced from PubChem (CID 115550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).