2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride

C16H25Cl2N3O — CID 119854320

IUPAC2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)NC2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H23N3O.2ClH/c17-13-5-3-12(4-6-13)10-16(20)18-14-7-9-19-8-1-2-15(19)11-14;;/h3-6,14-15H,1-2,7-11,17H2,(H,18,20);2*1H
InChIKeyLWAMLNGKMPMVFH-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.40
Rot. Bonds3

About 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride

2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride (PubChem CID 119854320) has the molecular formula C16H25Cl2N3O and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
PubChem CID119854320
Molecular FormulaC16H25Cl2N3O
Molecular Weight346.30 g/mol
Exact Mass345.14
IUPAC Name2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)NC2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H23N3O.2ClH/c17-13-5-3-12(4-6-13)10-16(20)18-14-7-9-19-8-1-2-15(19)11-14;;/h3-6,14-15H,1-2,7-11,17H2,(H,18,20);2*1H
InChIKeyLWAMLNGKMPMVFH-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

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(2R)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)piperidine-2-carboxamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride (CID 119854320) is 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)NC2CCN3CCCC3C2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride?
The InChIKey is LWAMLNGKMPMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.2ClH/c17-13-5-3-12(4-6-13)10-16(20)18-14-7-9-19-8-1-2-15(19)11-14;;/h3-6,14-15H,1-2,7-11,17H2,(H,18,20);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride?
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride has a molecular weight of 346.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride is sourced from PubChem (CID 119854320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).