(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine

C17H18INO — CID 107293573

IUPAC(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine
SMILESCC1(C)COc2ccc(C(N)c3ccccc3I)cc21
InChIInChI=1S/C17H18INO/c1-17(2)10-20-15-8-7-11(9-13(15)17)16(19)12-5-3-4-6-14(12)18/h3-9,16H,10,19H2,1-2H3
InChIKeyNSOWNRHZYFYJSB-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.01
Rot. Bonds2

About (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine

(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine (PubChem CID 107293573) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine
PubChem CID107293573
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine
SMILESCC1(C)COc2ccc(C(N)c3ccccc3I)cc21
InChIInChI=1S/C17H18INO/c1-17(2)10-20-15-8-7-11(9-13(15)17)16(19)12-5-3-4-6-14(12)18/h3-9,16H,10,19H2,1-2H3
InChIKeyNSOWNRHZYFYJSB-UHFFFAOYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.01
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

(2-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293441
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
CID 107293403
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(5-methylfuran-3-yl)methanamine
CID 107293503
(5-chlorofuran-2-yl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293504
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 107293519
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-methoxyphenyl)methanol
CID 107294004
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-iodophenyl)methanol
CID 107294086
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(2-methylphenyl)ethanamine
CID 107293388
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
CID 107293547
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine (CID 107293573) is (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine is CC1(C)COc2ccc(C(N)c3ccccc3I)cc21.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine?
The InChIKey is NSOWNRHZYFYJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO/c1-17(2)10-20-15-8-7-11(9-13(15)17)16(19)12-5-3-4-6-14(12)18/h3-9,16H,10,19H2,1-2H3.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine?
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine has a molecular weight of 379.24 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-iodophenyl)methanamine is sourced from PubChem (CID 107293573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).