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

C17H24BrNO2 — CID 64863051

IUPACN-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C17H24BrNO2/c1-10-8-11(18)9-13(20-4)14(10)19-15-12-6-5-7-21-16(12)17(15,2)3/h8-9,12,15-16,19H,5-7H2,1-4H3
InChIKeyKADBPQSNSPVFIC-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.38
Rot. Bonds3

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

N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64863051) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64863051
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCOc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C
InChIInChI=1S/C17H24BrNO2/c1-10-8-11(18)9-13(20-4)14(10)19-15-12-6-5-7-21-16(12)17(15,2)3/h8-9,12,15-16,19H,5-7H2,1-4H3
InChIKeyKADBPQSNSPVFIC-UHFFFAOYSA-N
XLogP4.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862658
N-(4-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863786
N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 82857409
N-(5-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862653
N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 83076223
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863597
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863124
N-(3-methoxy-2,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863811
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
CID 64863449
N-(4-bromo-2-methoxy-6-methylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658613
N-(4-bromo-2,5-difluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 107609906

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64863051) is N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is COc1cc(Br)cc(C)c1NC1C2CCCOC2C1(C)C.
What is the InChIKey of N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is KADBPQSNSPVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-10-8-11(18)9-13(20-4)14(10)19-15-12-6-5-7-21-16(12)17(15,2)3/h8-9,12,15-16,19H,5-7H2,1-4H3.
What are the key properties of N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 354.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64863051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).