N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C16H22BrNO2 — CID 82857409

IUPACN-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cc(NC2C3CCCOC3C2(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2)14(11-5-4-8-20-15(11)16)18-10-6-7-12(17)13(9-10)19-3/h6-7,9,11,14-15,18H,4-5,8H2,1-3H3
InChIKeyNRSJOPKRRAWDQO-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.07
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 82857409) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID82857409
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cc(NC2C3CCCOC3C2(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2)14(11-5-4-8-20-15(11)16)18-10-6-7-12(17)13(9-10)19-3/h6-7,9,11,14-15,18H,4-5,8H2,1-3H3
InChIKeyNRSJOPKRRAWDQO-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 82857409) is N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is COc1cc(NC2C3CCCOC3C2(C)C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is NRSJOPKRRAWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2)14(11-5-4-8-20-15(11)16)18-10-6-7-12(17)13(9-10)19-3/h6-7,9,11,14-15,18H,4-5,8H2,1-3H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 340.26 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 82857409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).