3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol

C14H20BrNO2 — CID 112633798

IUPAC3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1cc(Br)cc(C)c1NC1CC(O)C1(C)C
InChIInChI=1S/C14H20BrNO2/c1-8-5-9(15)6-10(18-4)13(8)16-11-7-12(17)14(11,2)3/h5-6,11-12,16-17H,7H2,1-4H3
InChIKeyDIFWVVJIVAMGDB-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.34
Rot. Bonds3

About 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol

3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 112633798) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID112633798
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1cc(Br)cc(C)c1NC1CC(O)C1(C)C
InChIInChI=1S/C14H20BrNO2/c1-8-5-9(15)6-10(18-4)13(8)16-11-7-12(17)14(11,2)3/h5-6,11-12,16-17H,7H2,1-4H3
InChIKeyDIFWVVJIVAMGDB-UHFFFAOYSA-N
XLogP3.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol (CID 112633798) is 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol is COc1cc(Br)cc(C)c1NC1CC(O)C1(C)C.
What is the InChIKey of 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is DIFWVVJIVAMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-8-5-9(15)6-10(18-4)13(8)16-11-7-12(17)14(11,2)3/h5-6,11-12,16-17H,7H2,1-4H3.
What are the key properties of 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol?
3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxy-6-methylanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 112633798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).