N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H24BrNO — CID 64862658

IUPACN-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C17H24BrNO/c1-10-8-12(18)9-11(2)14(10)19-15-13-6-5-7-20-16(13)17(15,3)4/h8-9,13,15-16,19H,5-7H2,1-4H3
InChIKeyASCKOAMTMDDQRJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.68
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64862658) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64862658
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C17H24BrNO/c1-10-8-12(18)9-11(2)14(10)19-15-13-6-5-7-20-16(13)17(15,3)4/h8-9,13,15-16,19H,5-7H2,1-4H3
InChIKeyASCKOAMTMDDQRJ-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64862658) is N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is ASCKOAMTMDDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-10-8-12(18)9-11(2)14(10)19-15-13-6-5-7-20-16(13)17(15,3)4/h8-9,13,15-16,19H,5-7H2,1-4H3.
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 338.29 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64862658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).