N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine

C14H20BrNO2 — CID 82858168

IUPACN-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
SMILESCOc1cc(Br)cc(NC2CC(C)OC(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-9-4-12(5-10(2)18-9)16-13-6-11(15)7-14(8-13)17-3/h6-10,12,16H,4-5H2,1-3H3
InChIKeyVXZOELJYKITBNU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.83
Rot. Bonds3

About N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine

N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine (PubChem CID 82858168) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
PubChem CID82858168
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine
SMILESCOc1cc(Br)cc(NC2CC(C)OC(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-9-4-12(5-10(2)18-9)16-13-6-11(15)7-14(8-13)17-3/h6-10,12,16H,4-5H2,1-3H3
InChIKeyVXZOELJYKITBNU-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine (CID 82858168) is N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine is COc1cc(Br)cc(NC2CC(C)OC(C)C2)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine?
The InChIKey is VXZOELJYKITBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9-4-12(5-10(2)18-9)16-13-6-11(15)7-14(8-13)17-3/h6-10,12,16H,4-5H2,1-3H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine?
N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine has a molecular weight of 314.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-2,6-dimethyloxan-4-amine is sourced from PubChem (CID 82858168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).