4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline

C16H17ClINO — CID 107631818

IUPAC4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1ccc(Cl)cc1I)c1ccccc1OC
InChIInChI=1S/C16H17ClINO/c1-3-14(12-6-4-5-7-16(12)20-2)19-15-9-8-11(17)10-13(15)18/h4-10,14,19H,3H2,1-2H3
InChIKeyHUALGCJHSLNFNT-UHFFFAOYSA-N
MW401.68 g/mol
LogP5.52
Rot. Bonds5

About 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline

4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline (PubChem CID 107631818) has the molecular formula C16H17ClINO and a molecular weight of 401.68 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline
PubChem CID107631818
Molecular FormulaC16H17ClINO
Molecular Weight401.68 g/mol
Exact Mass401.00
IUPAC Name4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline
SMILESCCC(Nc1ccc(Cl)cc1I)c1ccccc1OC
InChIInChI=1S/C16H17ClINO/c1-3-14(12-6-4-5-7-16(12)20-2)19-15-9-8-11(17)10-13(15)18/h4-10,14,19H,3H2,1-2H3
InChIKeyHUALGCJHSLNFNT-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 55.52
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

2-chloro-4-fluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43773957
2,3,4-trifluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43759509
4-fluoro-N-[1-(2-fluorophenyl)propyl]-2-iodoaniline
CID 112677053
4-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodoaniline
CID 107632180
4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
CID 107632142
4-chloro-3-fluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43786118
4-bromo-2,6-dichloro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43773726
N-[1-(3-chlorophenyl)propyl]-2-methoxyaniline
CID 43109420
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404
N-[(4-chlorophenyl)methyl]-1-(2-methoxyphenyl)propan-1-amine
CID 43435149
[2-[1-(2-methoxyphenyl)propylamino]phenyl]methanol
CID 43790484
N-[1-(4-chlorophenyl)ethyl]-1-(2-methoxyphenyl)propan-1-amine
CID 43693470

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline (CID 107631818) is 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline is CCC(Nc1ccc(Cl)cc1I)c1ccccc1OC.
What is the InChIKey of 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline?
The InChIKey is HUALGCJHSLNFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO/c1-3-14(12-6-4-5-7-16(12)20-2)19-15-9-8-11(17)10-13(15)18/h4-10,14,19H,3H2,1-2H3.
What are the key properties of 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline?
4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline has a molecular weight of 401.68 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline is sourced from PubChem (CID 107631818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).