2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine

C16H18INO2 — CID 61079391

IUPAC2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H18INO2/c1-19-15-8-3-11(10-16(15)20-2)9-14(18)12-4-6-13(17)7-5-12/h3-8,10,14H,9,18H2,1-2H3
InChIKeyWJNKBQIRYIHOOI-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.55
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine

2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine (PubChem CID 61079391) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
PubChem CID61079391
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H18INO2/c1-19-15-8-3-11(10-16(15)20-2)9-14(18)12-4-6-13(17)7-5-12/h3-8,10,14H,9,18H2,1-2H3
InChIKeyWJNKBQIRYIHOOI-UHFFFAOYSA-N
XLogP3.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.55
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

1,2-bis(4-iodophenyl)ethanamine
CID 115863933
1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 107988738
2-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 115816754
2-(4-iodophenyl)-1-(4-methylphenyl)ethanamine
CID 65477285
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
CID 43124291
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 3052546
2-(4-iodophenyl)-1-(2-methoxyphenyl)ethanamine
CID 65477894
2-(3-fluoro-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115829883
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
4-[(4-iodophenoxy)methyl]-1,2-dimethoxybenzene
CID 61400160

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine (CID 61079391) is 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine is COc1ccc(CC(N)c2ccc(I)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine?
The InChIKey is WJNKBQIRYIHOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2/c1-19-15-8-3-11(10-16(15)20-2)9-14(18)12-4-6-13(17)7-5-12/h3-8,10,14H,9,18H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine?
2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine has a molecular weight of 383.23 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine is sourced from PubChem (CID 61079391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).