1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine

C18H20INO — CID 107293669

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H20INO/c1-18(2)11-21-16-9-6-13(10-15(16)18)17(20-3)12-4-7-14(19)8-5-12/h4-10,17,20H,11H2,1-3H3
InChIKeyJIWZFPIPYDHWIJ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.27
Rot. Bonds3

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine (PubChem CID 107293669) has the molecular formula C18H20INO and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine
PubChem CID107293669
Molecular FormulaC18H20INO
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H20INO/c1-18(2)11-21-16-9-6-13(10-15(16)18)17(20-3)12-4-7-14(19)8-5-12/h4-10,17,20H,11H2,1-3H3
InChIKeyJIWZFPIPYDHWIJ-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-iodophenyl)methanol
CID 107294086
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 107293623
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 107293637
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 107293642
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N,3-dimethylpentan-1-amine
CID 107293609
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine
CID 107293573
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 107293658
3-cyclopentyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 107293631
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(3-methyloxolan-2-yl)methanamine
CID 107293682
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine (CID 107293669) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine is CNC(c1ccc(I)cc1)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The InChIKey is JIWZFPIPYDHWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO/c1-18(2)11-21-16-9-6-13(10-15(16)18)17(20-3)12-4-7-14(19)8-5-12/h4-10,17,20H,11H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine has a molecular weight of 393.27 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 107293669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).