3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol

C18H26BrNO — CID 102728348

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol
SMILESOC(CCN1CCC[C@H]2CCCC[C@H]21)c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO/c19-16-8-3-6-15(13-16)18(21)10-12-20-11-4-7-14-5-1-2-9-17(14)20/h3,6,8,13-14,17-18,21H,1-2,4-5,7,9-12H2/t14-,17-,18?/m1/s1
InChIKeyZMTSPLJSLWBAHW-OMOCGIRRSA-N
MW352.32 g/mol
LogP4.53
Rot. Bonds4

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol (PubChem CID 102728348) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol
PubChem CID102728348
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol
SMILESOC(CCN1CCC[C@H]2CCCC[C@H]21)c1cccc(Br)c1
InChIInChI=1S/C18H26BrNO/c19-16-8-3-6-15(13-16)18(21)10-12-20-11-4-7-14-5-1-2-9-17(14)20/h3,6,8,13-14,17-18,21H,1-2,4-5,7,9-12H2/t14-,17-,18?/m1/s1
InChIKeyZMTSPLJSLWBAHW-OMOCGIRRSA-N
XLogP4.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol (CID 102728348) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol is OC(CCN1CCC[C@H]2CCCC[C@H]21)c1cccc(Br)c1.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol?
The InChIKey is ZMTSPLJSLWBAHW-OMOCGIRRSA-N. The full InChI is InChI=1S/C18H26BrNO/c19-16-8-3-6-15(13-16)18(21)10-12-20-11-4-7-14-5-1-2-9-17(14)20/h3,6,8,13-14,17-18,21H,1-2,4-5,7,9-12H2/t14-,17-,18?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol has a molecular weight of 352.32 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol is sourced from PubChem (CID 102728348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).