N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline

C16H18INO2 — CID 43759998

IUPACN-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H18INO2/c1-11(12-4-6-13(17)7-5-12)18-14-8-9-15(19-2)16(10-14)20-3/h4-11,18H,1-3H3
InChIKeyVPOMXZDGGKIZPY-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.48
Rot. Bonds5

About N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline

N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline (PubChem CID 43759998) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
PubChem CID43759998
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC NameN-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H18INO2/c1-11(12-4-6-13(17)7-5-12)18-14-8-9-15(19-2)16(10-14)20-3/h4-11,18H,1-3H3
InChIKeyVPOMXZDGGKIZPY-UHFFFAOYSA-N
XLogP4.48
TPSA30.49 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 ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline
CID 43761590
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dimethoxyaniline
CID 103930916
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
CID 43124291
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
4-ethoxy-3-methoxy-N-(1-pyridin-4-ylethyl)aniline
CID 43717339

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline (CID 43759998) is N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline is COc1ccc(NC(C)c2ccc(I)cc2)cc1OC.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline?
The InChIKey is VPOMXZDGGKIZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2/c1-11(12-4-6-13(17)7-5-12)18-14-8-9-15(19-2)16(10-14)20-3/h4-11,18H,1-3H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline?
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline has a molecular weight of 383.23 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 43759998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).