1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C16H21Cl2NO — CID 176769257

IUPAC1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)CCc1cc(C23CNC(CO2)C3)cc(Cl)c1Cl
InChIInChI=1S/C16H21Cl2NO/c1-10(2)3-4-11-5-12(6-14(17)15(11)18)16-7-13(8-20-16)19-9-16/h5-6,10,13,19H,3-4,7-9H2,1-2H3
InChIKeyMZMASPRJLRQPTG-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.17
Rot. Bonds4

About 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane

1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 176769257) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID176769257
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)CCc1cc(C23CNC(CO2)C3)cc(Cl)c1Cl
InChIInChI=1S/C16H21Cl2NO/c1-10(2)3-4-11-5-12(6-14(17)15(11)18)16-7-13(8-20-16)19-9-16/h5-6,10,13,19H,3-4,7-9H2,1-2H3
InChIKeyMZMASPRJLRQPTG-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 176769257) is 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)CCc1cc(C23CNC(CO2)C3)cc(Cl)c1Cl.
What is the InChIKey of 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MZMASPRJLRQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-10(2)3-4-11-5-12(6-14(17)15(11)18)16-7-13(8-20-16)19-9-16/h5-6,10,13,19H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 314.26 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dichloro-5-(3-methylbutyl)phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176769257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).