N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine

C14H18I3NO2 — CID 107943502

IUPACN-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine
SMILESCCCOC1C(NC)CC1Oc1c(I)cc(I)cc1I
InChIInChI=1S/C14H18I3NO2/c1-3-4-19-14-11(18-2)7-12(14)20-13-9(16)5-8(15)6-10(13)17/h5-6,11-12,14,18H,3-4,7H2,1-2H3
InChIKeyBAXGYGLACUEDNY-UHFFFAOYSA-N
MW613.01 g/mol
LogP4.03
Rot. Bonds6

About N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine

N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine (PubChem CID 107943502) has the molecular formula C14H18I3NO2 and a molecular weight of 613.01 g/mol. Its IUPAC name is N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine.

Molecular Properties

Compound NameN-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine
PubChem CID107943502
Molecular FormulaC14H18I3NO2
Molecular Weight613.01 g/mol
Exact Mass612.85
IUPAC NameN-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine
SMILESCCCOC1C(NC)CC1Oc1c(I)cc(I)cc1I
InChIInChI=1S/C14H18I3NO2/c1-3-4-19-14-11(18-2)7-12(14)20-13-9(16)5-8(15)6-10(13)17/h5-6,11-12,14,18H,3-4,7H2,1-2H3
InChIKeyBAXGYGLACUEDNY-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-propoxy-3-(2,4,6-trimethylphenoxy)cyclobutan-1-amine
CID 107943604
N-methyl-3-(3-methylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943241
3-(5-chloro-2-methylphenoxy)-N-methyl-2-propoxycyclobutan-1-amine
CID 107943752
3-(4-fluoro-2-methylphenoxy)-N-methyl-2-propoxycyclobutan-1-amine
CID 107943799
3-(4-chloro-2-methylphenoxy)-N-methyl-2-propoxycyclobutan-1-amine
CID 107943282
2-ethoxy-N-methyl-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-amine
CID 104676380
N-methyl-3-(3-methyl-4-propan-2-ylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943205
N-methyl-3-(5-methyl-2-propan-2-ylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943203
3-(3-chloro-2-fluorophenoxy)-N-methyl-2-propoxycyclobutan-1-amine
CID 107943870
3-(2-butoxyethoxy)-N-methyl-2-propoxycyclobutan-1-amine
CID 107943466
N-methyl-3-(oxolan-3-yloxy)-2-propoxycyclobutan-1-amine
CID 107943674
N-propyl-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine
CID 66358655

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine?
The IUPAC name of N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine (CID 107943502) is N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine.
What is the SMILES notation for N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine?
The canonical SMILES for N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine is CCCOC1C(NC)CC1Oc1c(I)cc(I)cc1I.
What is the InChIKey of N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine?
The InChIKey is BAXGYGLACUEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18I3NO2/c1-3-4-19-14-11(18-2)7-12(14)20-13-9(16)5-8(15)6-10(13)17/h5-6,11-12,14,18H,3-4,7H2,1-2H3.
What are the key properties of N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine?
N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine has a molecular weight of 613.01 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-propoxy-3-(2,4,6-triiodophenoxy)cyclobutan-1-amine is sourced from PubChem (CID 107943502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).