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

C16H22BrNO — CID 64863786

IUPACN-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(Br)ccc1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H22BrNO/c1-10-9-11(17)6-7-13(10)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3
InChIKeyIJVNTRFEHOXTKH-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.37
Rot. Bonds2

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

N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64863786) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64863786
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(Br)ccc1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H22BrNO/c1-10-9-11(17)6-7-13(10)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3
InChIKeyIJVNTRFEHOXTKH-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64863786) is N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1cc(Br)ccc1NC1C2CCCOC2C1(C)C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is IJVNTRFEHOXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-10-9-11(17)6-7-13(10)18-14-12-5-4-8-19-15(12)16(14,2)3/h6-7,9,12,14-15,18H,4-5,8H2,1-3H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 324.26 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64863786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).