3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol

C14H22N2O3 — CID 114628697

IUPAC3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1cc(N)c(NC2CC(O)C2(C)C)cc1OC
InChIInChI=1S/C14H22N2O3/c1-14(2)12(7-13(14)17)16-9-6-11(19-4)10(18-3)5-8(9)15/h5-6,12-13,16-17H,7,15H2,1-4H3
InChIKeyMJZPTKBAVMZSCW-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol

3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol (PubChem CID 114628697) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
PubChem CID114628697
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol
SMILESCOc1cc(N)c(NC2CC(O)C2(C)C)cc1OC
InChIInChI=1S/C14H22N2O3/c1-14(2)12(7-13(14)17)16-9-6-11(19-4)10(18-3)5-8(9)15/h5-6,12-13,16-17H,7,15H2,1-4H3
InChIKeyMJZPTKBAVMZSCW-UHFFFAOYSA-N
XLogP1.86
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol (CID 114628697) is 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol is COc1cc(N)c(NC2CC(O)C2(C)C)cc1OC.
What is the InChIKey of 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is MJZPTKBAVMZSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2)12(7-13(14)17)16-9-6-11(19-4)10(18-3)5-8(9)15/h5-6,12-13,16-17H,7,15H2,1-4H3.
What are the key properties of 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol?
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114628697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).