3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline

C17H16Cl2INO2 — CID 126205139

IUPAC3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C17H16Cl2INO2/c1-3-6-23-17-15(20)7-11(8-16(17)22-2)10-21-12-4-5-13(18)14(19)9-12/h3-5,7-9,21H,1,6,10H2,2H3
InChIKeyMMFKMCZXCBGOHJ-UHFFFAOYSA-N
MW464.13 g/mol
LogP5.78
Rot. Bonds7

About 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline

3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 126205139) has the molecular formula C17H16Cl2INO2 and a molecular weight of 464.13 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID126205139
Molecular FormulaC17H16Cl2INO2
Molecular Weight464.13 g/mol
Exact Mass462.96
IUPAC Name3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C17H16Cl2INO2/c1-3-6-23-17-15(20)7-11(8-16(17)22-2)10-21-12-4-5-13(18)14(19)9-12/h3-5,7-9,21H,1,6,10H2,2H3
InChIKeyMMFKMCZXCBGOHJ-UHFFFAOYSA-N
XLogP5.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.13
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline (CID 126205139) is 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1c(I)cc(CNc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is MMFKMCZXCBGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2INO2/c1-3-6-23-17-15(20)7-11(8-16(17)22-2)10-21-12-4-5-13(18)14(19)9-12/h3-5,7-9,21H,1,6,10H2,2H3.
What are the key properties of 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline?
3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 464.13 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 126205139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).