1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine

C17H25BrN2 — CID 65322122

IUPAC1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1N1CCCC2CCCC21
InChIInChI=1S/C17H25BrN2/c1-12(19)10-14-7-8-15(18)11-17(14)20-9-3-5-13-4-2-6-16(13)20/h7-8,11-13,16H,2-6,9-10,19H2,1H3
InChIKeyUEDIURIRJWMRML-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.11
Rot. Bonds3

About 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine

1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine (PubChem CID 65322122) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine
PubChem CID65322122
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Br)cc1N1CCCC2CCCC21
InChIInChI=1S/C17H25BrN2/c1-12(19)10-14-7-8-15(18)11-17(14)20-9-3-5-13-4-2-6-16(13)20/h7-8,11-13,16H,2-6,9-10,19H2,1H3
InChIKeyUEDIURIRJWMRML-UHFFFAOYSA-N
XLogP4.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine?
The IUPAC name of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine (CID 65322122) is 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine.
What is the SMILES notation for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine?
The canonical SMILES for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine is CC(N)Cc1ccc(Br)cc1N1CCCC2CCCC21.
What is the InChIKey of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine?
The InChIKey is UEDIURIRJWMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-12(19)10-14-7-8-15(18)11-17(14)20-9-3-5-13-4-2-6-16(13)20/h7-8,11-13,16H,2-6,9-10,19H2,1H3.
What are the key properties of 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine?
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine has a molecular weight of 337.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine is sourced from PubChem (CID 65322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).