1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21ClN2 — CID 102678205

IUPAC1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C15H21ClN2/c1-11(12-4-2-6-14(16)8-12)18-7-3-5-13-9-17-10-15(13)18/h2,4,6,8,11,13,15,17H,3,5,7,9-10H2,1H3
InChIKeyFQHMYDPDQFNMNW-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.08
Rot. Bonds2

About 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678205) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678205
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C15H21ClN2/c1-11(12-4-2-6-14(16)8-12)18-7-3-5-13-9-17-10-15(13)18/h2,4,6,8,11,13,15,17H,3,5,7,9-10H2,1H3
InChIKeyFQHMYDPDQFNMNW-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677871
1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677891
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677965
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
1-[1-(3-chlorophenyl)ethyl]-5-cyclopropyl-2-methylpiperazine
CID 64946271
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(3-chlorophenyl)butan-2-amine
CID 65319355
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
2-[1-(3-chlorophenyl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940142
1-[1-(3-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazine
CID 64937944
1-[1-(3-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 54965150

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678205) is 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cccc(Cl)c1)N1CCCC2CNCC21.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is FQHMYDPDQFNMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-11(12-4-2-6-14(16)8-12)18-7-3-5-13-9-17-10-15(13)18/h2,4,6,8,11,13,15,17H,3,5,7,9-10H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 264.80 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).