3-chloro-2-[(3-iodophenoxy)methyl]aniline

C13H11ClINO — CID 63746124

IUPAC3-chloro-2-[(3-iodophenoxy)methyl]aniline
SMILESNc1cccc(Cl)c1COc1cccc(I)c1
InChIInChI=1S/C13H11ClINO/c14-12-5-2-6-13(16)11(12)8-17-10-4-1-3-9(15)7-10/h1-7H,8,16H2
InChIKeyRLMWOJQSDBKCFU-UHFFFAOYSA-N
MW359.59 g/mol
LogP4.11
Rot. Bonds3

About 3-chloro-2-[(3-iodophenoxy)methyl]aniline

3-chloro-2-[(3-iodophenoxy)methyl]aniline (PubChem CID 63746124) has the molecular formula C13H11ClINO and a molecular weight of 359.59 g/mol. Its IUPAC name is 3-chloro-2-[(3-iodophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3-iodophenoxy)methyl]aniline
PubChem CID63746124
Molecular FormulaC13H11ClINO
Molecular Weight359.59 g/mol
Exact Mass358.96
IUPAC Name3-chloro-2-[(3-iodophenoxy)methyl]aniline
SMILESNc1cccc(Cl)c1COc1cccc(I)c1
InChIInChI=1S/C13H11ClINO/c14-12-5-2-6-13(16)11(12)8-17-10-4-1-3-9(15)7-10/h1-7H,8,16H2
InChIKeyRLMWOJQSDBKCFU-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
1,3-dichloro-2-[(4-iodophenoxy)methyl]benzene
CID 60627529
4-[(3-iodophenoxy)methyl]aniline
CID 43144814
3-chloro-2-[(4-chloro-2,6-dimethylphenoxy)methyl]aniline
CID 63747302
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
1-bromo-2,4-difluoro-3-[(3-iodophenoxy)methyl]benzene
CID 106264107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-iodophenoxy)methyl]aniline?
The IUPAC name of 3-chloro-2-[(3-iodophenoxy)methyl]aniline (CID 63746124) is 3-chloro-2-[(3-iodophenoxy)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(3-iodophenoxy)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(3-iodophenoxy)methyl]aniline is Nc1cccc(Cl)c1COc1cccc(I)c1.
What is the InChIKey of 3-chloro-2-[(3-iodophenoxy)methyl]aniline?
The InChIKey is RLMWOJQSDBKCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO/c14-12-5-2-6-13(16)11(12)8-17-10-4-1-3-9(15)7-10/h1-7H,8,16H2.
What are the key properties of 3-chloro-2-[(3-iodophenoxy)methyl]aniline?
3-chloro-2-[(3-iodophenoxy)methyl]aniline has a molecular weight of 359.59 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-iodophenoxy)methyl]aniline is sourced from PubChem (CID 63746124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).