5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol

C15H16INO2 — CID 107705679

IUPAC5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(NC(C)c2cc(O)cc(O)c2)cc1I
InChIInChI=1S/C15H16INO2/c1-9-3-4-12(7-15(9)16)17-10(2)11-5-13(18)8-14(19)6-11/h3-8,10,17-19H,1-2H3
InChIKeyCHDIZIRQGCBGCF-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.18
Rot. Bonds3

About 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol

5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 107705679) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
PubChem CID107705679
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(NC(C)c2cc(O)cc(O)c2)cc1I
InChIInChI=1S/C15H16INO2/c1-9-3-4-12(7-15(9)16)17-10(2)11-5-13(18)8-14(19)6-11/h3-8,10,17-19H,1-2H3
InChIKeyCHDIZIRQGCBGCF-UHFFFAOYSA-N
XLogP4.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3,4-dichloroanilino)ethyl]benzene-1,3-diol
CID 107704974
5-[1-[(6-methyl-3-pyridinyl)amino]ethyl]benzene-1,3-diol
CID 107706967
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
5-[1-[4-(hydroxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107707113
2-methyl-5-[1-(4-propan-2-ylphenyl)ethylamino]phenol
CID 107699855
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
CID 130574019
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
5-[1-(3-hydroxy-2,4-dimethylanilino)ethyl]benzene-1,3-diol
CID 107705884
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412
3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
5-[1-(5-fluoro-2-methylanilino)ethyl]benzene-1,3-diol
CID 107705061

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol (CID 107705679) is 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol is Cc1ccc(NC(C)c2cc(O)cc(O)c2)cc1I.
What is the InChIKey of 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is CHDIZIRQGCBGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2/c1-9-3-4-12(7-15(9)16)17-10(2)11-5-13(18)8-14(19)6-11/h3-8,10,17-19H,1-2H3.
What are the key properties of 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol?
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol has a molecular weight of 369.20 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107705679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).