3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine

C17H27NO3S — CID 75497543

IUPAC3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc(S(C)(=O)=O)c(C)c2)C1(C)C
InChIInChI=1S/C17H27NO3S/c1-6-21-16-10-15(17(16,3)4)18-11-13-7-8-14(12(2)9-13)22(5,19)20/h7-9,15-16,18H,6,10-11H2,1-5H3
InChIKeyTUACPGPDRAYZOW-UHFFFAOYSA-N
MW325.47 g/mol
LogP2.69
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine

3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine (PubChem CID 75497543) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine
PubChem CID75497543
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc(S(C)(=O)=O)c(C)c2)C1(C)C
InChIInChI=1S/C17H27NO3S/c1-6-21-16-10-15(17(16,3)4)18-11-13-7-8-14(12(2)9-13)22(5,19)20/h7-9,15-16,18H,6,10-11H2,1-5H3
InChIKeyTUACPGPDRAYZOW-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine (CID 75497543) is 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine is CCOC1CC(NCc2ccc(S(C)(=O)=O)c(C)c2)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine?
The InChIKey is TUACPGPDRAYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-6-21-16-10-15(17(16,3)4)18-11-13-7-8-14(12(2)9-13)22(5,19)20/h7-9,15-16,18H,6,10-11H2,1-5H3.
What are the key properties of 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine?
3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine has a molecular weight of 325.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 75497543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).