1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine

C13H12ClIN2O — CID 107634287

IUPAC1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine
SMILESCOc1cccc(Nc2ccc(Cl)cc2I)c1N
InChIInChI=1S/C13H12ClIN2O/c1-18-12-4-2-3-11(13(12)16)17-10-6-5-8(14)7-9(10)15/h2-7,17H,16H2,1H3
InChIKeyXRAVEHUFYUAIIN-UHFFFAOYSA-N
MW374.61 g/mol
LogP4.28
Rot. Bonds3

About 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine

1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine (PubChem CID 107634287) has the molecular formula C13H12ClIN2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine
PubChem CID107634287
Molecular FormulaC13H12ClIN2O
Molecular Weight374.61 g/mol
Exact Mass373.97
IUPAC Name1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine
SMILESCOc1cccc(Nc2ccc(Cl)cc2I)c1N
InChIInChI=1S/C13H12ClIN2O/c1-18-12-4-2-3-11(13(12)16)17-10-6-5-8(14)7-9(10)15/h2-7,17H,16H2,1H3
InChIKeyXRAVEHUFYUAIIN-UHFFFAOYSA-N
XLogP4.28
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-chloro-2-iodophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107634307
1-N-(2-fluorophenyl)-3-methoxybenzene-1,2-diamine
CID 113392493
4-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10038418
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine
CID 107643367
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
5-chloro-N-(2-chlorophenyl)-2-methoxyaniline
CID 82536966
4-chloro-2-iodo-N-[1-(2-methoxyphenyl)propyl]aniline
CID 107631818

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine (CID 107634287) is 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine is COc1cccc(Nc2ccc(Cl)cc2I)c1N.
What is the InChIKey of 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine?
The InChIKey is XRAVEHUFYUAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O/c1-18-12-4-2-3-11(13(12)16)17-10-6-5-8(14)7-9(10)15/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine?
1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine has a molecular weight of 374.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-2-iodophenyl)-3-methoxybenzene-1,2-diamine is sourced from PubChem (CID 107634287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).