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

C14H14INO2 — CID 43716212

IUPAC4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
SMILESCc1ccc(NCc2ccc(O)cc2O)cc1I
InChIInChI=1S/C14H14INO2/c1-9-2-4-11(6-13(9)15)16-8-10-3-5-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3
InChIKeyKPSGKRVJPDBGHJ-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.62
Rot. Bonds3

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

4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol (PubChem CID 43716212) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
PubChem CID43716212
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Name4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol
SMILESCc1ccc(NCc2ccc(O)cc2O)cc1I
InChIInChI=1S/C14H14INO2/c1-9-2-4-11(6-13(9)15)16-8-10-3-5-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3
InChIKeyKPSGKRVJPDBGHJ-UHFFFAOYSA-N
XLogP3.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119
3-iodo-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43784979
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
CID 43746434
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
CID 43716144
3-iodo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 43230338
3-iodo-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43716345
N-[5-[(2,4-dihydroxyphenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928497
2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
CID 63333359

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol (CID 43716212) is 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol is Cc1ccc(NCc2ccc(O)cc2O)cc1I.
What is the InChIKey of 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol?
The InChIKey is KPSGKRVJPDBGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO2/c1-9-2-4-11(6-13(9)15)16-8-10-3-5-12(17)7-14(10)18/h2-7,16-18H,8H2,1H3.
What are the key properties of 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol?
4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol has a molecular weight of 355.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodo-4-methylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43716212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).