N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline

C17H20INO2 — CID 43124291

IUPACN-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
SMILESCOc1ccc(CC(C)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C17H20INO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyAEGZFBSEMHGKQA-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.35
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline

N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline (PubChem CID 43124291) has the molecular formula C17H20INO2 and a molecular weight of 397.26 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
PubChem CID43124291
Molecular FormulaC17H20INO2
Molecular Weight397.26 g/mol
Exact Mass397.05
IUPAC NameN-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
SMILESCOc1ccc(CC(C)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C17H20INO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyAEGZFBSEMHGKQA-UHFFFAOYSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline
CID 43101384
2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 61079391
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,6-dimethylpyrimidin-4-amine
CID 133292932
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxy-2-methylpropan-1-amine
CID 115728675

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline (CID 43124291) is N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline is COc1ccc(CC(C)Nc2ccc(I)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline?
The InChIKey is AEGZFBSEMHGKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline?
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline has a molecular weight of 397.26 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline is sourced from PubChem (CID 43124291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).