2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline

C15H15ClINO2 — CID 43733612

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
SMILESCOc1ccc(CNc2ccc(I)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClINO2/c1-19-14-6-3-10(7-15(14)20-2)9-18-13-5-4-11(17)8-12(13)16/h3-8,18H,9H2,1-2H3
InChIKeyVMNPPDWNOYXAFB-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.57
Rot. Bonds5

About 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline (PubChem CID 43733612) has the molecular formula C15H15ClINO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
PubChem CID43733612
Molecular FormulaC15H15ClINO2
Molecular Weight403.65 g/mol
Exact Mass402.98
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline
SMILESCOc1ccc(CNc2ccc(I)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClINO2/c1-19-14-6-3-10(7-15(14)20-2)9-18-13-5-4-11(17)8-12(13)16/h3-8,18H,9H2,1-2H3
InChIKeyVMNPPDWNOYXAFB-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.57
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

N-[(3,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 43716980
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-iodoaniline
CID 63445893
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4-iodoaniline
CID 81436146
2-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-4-iodoaniline
CID 115523740
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
2-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-iodoaniline
CID 43733617
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606996
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline (CID 43733612) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline is COc1ccc(CNc2ccc(I)cc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline?
The InChIKey is VMNPPDWNOYXAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINO2/c1-19-14-6-3-10(7-15(14)20-2)9-18-13-5-4-11(17)8-12(13)16/h3-8,18H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline has a molecular weight of 403.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 43733612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).