1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol

C17H21Cl2NO — CID 68640656

IUPAC1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol
SMILESCC(O)CC1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIInChI=1S/C17H21Cl2NO/c1-10(21)7-14-13(9-12-4-6-17(14)20(12)2)11-3-5-15(18)16(19)8-11/h3,5,8,10,12,17,21H,4,6-7,9H2,1-2H3/t10?,12?,17-/m1/s1
InChIKeyDRVAZOXWUPEJND-WDFXGECGSA-N
MW326.27 g/mol
LogP4.38
Rot. Bonds3

About 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol

1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol (PubChem CID 68640656) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol
PubChem CID68640656
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol
SMILESCC(O)CC1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIInChI=1S/C17H21Cl2NO/c1-10(21)7-14-13(9-12-4-6-17(14)20(12)2)11-3-5-15(18)16(19)8-11/h3,5,8,10,12,17,21H,4,6-7,9H2,1-2H3/t10?,12?,17-/m1/s1
InChIKeyDRVAZOXWUPEJND-WDFXGECGSA-N
XLogP4.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol?
The IUPAC name of 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol (CID 68640656) is 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol.
What is the SMILES notation for 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol?
The canonical SMILES for 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol is CC(O)CC1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C.
What is the InChIKey of 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol?
The InChIKey is DRVAZOXWUPEJND-WDFXGECGSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c1-10(21)7-14-13(9-12-4-6-17(14)20(12)2)11-3-5-15(18)16(19)8-11/h3,5,8,10,12,17,21H,4,6-7,9H2,1-2H3/t10?,12?,17-/m1/s1.
What are the key properties of 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol?
1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol has a molecular weight of 326.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol is sourced from PubChem (CID 68640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).