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

C16H25N3O — CID 79940896

IUPAC1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
SMILESCC1CN2CCCC2CN1CC(O)c1cccc(N)c1
InChIInChI=1S/C16H25N3O/c1-12-9-18-7-3-6-15(18)10-19(12)11-16(20)13-4-2-5-14(17)8-13/h2,4-5,8,12,15-16,20H,3,6-7,9-11,17H2,1H3
InChIKeyFPYBFMILQBVKPF-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.47
Rot. Bonds3

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

1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol (PubChem CID 79940896) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
PubChem CID79940896
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
SMILESCC1CN2CCCC2CN1CC(O)c1cccc(N)c1
InChIInChI=1S/C16H25N3O/c1-12-9-18-7-3-6-15(18)10-19(12)11-16(20)13-4-2-5-14(17)8-13/h2,4-5,8,12,15-16,20H,3,6-7,9-11,17H2,1H3
InChIKeyFPYBFMILQBVKPF-UHFFFAOYSA-N
XLogP1.47
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(aminomethyl)phenyl]-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 79927537
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-aminophenyl)ethanol
CID 79940161
1-(3-aminophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 62264397
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
CID 102725506
1-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 62264924
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylpropanimidamide
CID 79928340
4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-diol
CID 115773027
1-(3-aminophenyl)-2-(3-ethylpiperidin-1-yl)ethanol
CID 62265432
3-methyl-2-(3-phenylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939714
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-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline
CID 79941257

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol?
The IUPAC name of 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol (CID 79940896) is 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol.
What is the SMILES notation for 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol?
The canonical SMILES for 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol is CC1CN2CCCC2CN1CC(O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol?
The InChIKey is FPYBFMILQBVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-9-18-7-3-6-15(18)10-19(12)11-16(20)13-4-2-5-14(17)8-13/h2,4-5,8,12,15-16,20H,3,6-7,9-11,17H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol?
1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol has a molecular weight of 275.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol is sourced from PubChem (CID 79940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).