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

C14H21Cl2N3O — CID 119881540

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN3CCCC3C2)c1
InChIInChI=1S/C14H19N3O.2ClH/c15-12-4-1-3-11(9-12)14(18)17-8-7-16-6-2-5-13(16)10-17;;/h1,3-4,9,13H,2,5-8,10,15H2;2*1H
InChIKeyXJHTYFLOKWMVNZ-UHFFFAOYSA-N
MW318.25 g/mol
LogP2.03
Rot. Bonds1

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride (PubChem CID 119881540) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
PubChem CID119881540
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN3CCCC3C2)c1
InChIInChI=1S/C14H19N3O.2ClH/c15-12-4-1-3-11(9-12)14(18)17-8-7-16-6-2-5-13(16)10-17;;/h1,3-4,9,13H,2,5-8,10,15H2;2*1H
InChIKeyXJHTYFLOKWMVNZ-UHFFFAOYSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.03
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

(3-aminophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54904602
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CID 125158709
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3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
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CID 81125780
(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881469
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-aminophenoxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride (CID 119881540) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)N2CCN3CCCC3C2)c1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride?
The InChIKey is XJHTYFLOKWMVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.2ClH/c15-12-4-1-3-11(9-12)14(18)17-8-7-16-6-2-5-13(16)10-17;;/h1,3-4,9,13H,2,5-8,10,15H2;2*1H.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride is sourced from PubChem (CID 119881540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).