N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine

C18H18INO — CID 105045279

IUPACN-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(C)ccc2o1)c1ccccc1I
InChIInChI=1S/C18H18INO/c1-3-20-18(14-6-4-5-7-15(14)19)17-11-13-10-12(2)8-9-16(13)21-17/h4-11,18,20H,3H2,1-2H3
InChIKeyIRQCOIKCAWMWBM-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.04
Rot. Bonds4

About N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 105045279) has the molecular formula C18H18INO and a molecular weight of 391.25 g/mol. Its IUPAC name is N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID105045279
Molecular FormulaC18H18INO
Molecular Weight391.25 g/mol
Exact Mass391.04
IUPAC NameN-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(C)ccc2o1)c1ccccc1I
InChIInChI=1S/C18H18INO/c1-3-20-18(14-6-4-5-7-15(14)19)17-11-13-10-12(2)8-9-16(13)21-17/h4-11,18,20H,3H2,1-2H3
InChIKeyIRQCOIKCAWMWBM-UHFFFAOYSA-N
XLogP5.04
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.04
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

1-(2-iodophenyl)-N-methyl-1-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045172
N-[(5-methyl-1-benzofuran-2-yl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841419
N-[1-benzofuran-2-yl-(2,4-dimethylphenyl)methyl]ethanamine
CID 63091494
N-[1-benzofuran-2-yl-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106858678
N-[(2-fluoro-5-methylphenyl)-(2-iodophenyl)methyl]ethanamine
CID 115852796
N-[(5-methyl-1-benzofuran-2-yl)-phenylmethyl]propan-1-amine
CID 114727860
N,2-diethyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-amine
CID 105045193
N-ethyl-1-[2-(5-methyl-1-benzofuran-2-yl)phenyl]ethanamine
CID 114732235
N-[(5-methyl-1-benzofuran-2-yl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 114730144
N-[(5-fluoro-1-benzofuran-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 114727898
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105189738
N-methyl-1-(5-methyl-1-benzofuran-2-yl)-1-phenylmethanamine
CID 114727848

Frequently Asked Questions

What is the IUPAC name of N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 105045279) is N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNC(c1cc2cc(C)ccc2o1)c1ccccc1I.
What is the InChIKey of N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is IRQCOIKCAWMWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO/c1-3-20-18(14-6-4-5-7-15(14)19)17-11-13-10-12(2)8-9-16(13)21-17/h4-11,18,20H,3H2,1-2H3.
What are the key properties of N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 391.25 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-iodophenyl)-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 105045279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).