4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C14H14ClIN2O2 — CID 116686313

IUPAC4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2ccc(I)cc2Cl)c1O
InChIInChI=1S/C14H14ClIN2O2/c1-8-14(20)11(9(7-19)5-17-8)6-18-13-3-2-10(16)4-12(13)15/h2-5,18-20H,6-7H2,1H3
InChIKeyXKSDVRYVOLZHMV-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.46
Rot. Bonds4

About 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 116686313) has the molecular formula C14H14ClIN2O2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID116686313
Molecular FormulaC14H14ClIN2O2
Molecular Weight404.64 g/mol
Exact Mass403.98
IUPAC Name4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNc2ccc(I)cc2Cl)c1O
InChIInChI=1S/C14H14ClIN2O2/c1-8-14(20)11(9(7-19)5-17-8)6-18-13-3-2-10(16)4-12(13)15/h2-5,18-20H,6-7H2,1H3
InChIKeyXKSDVRYVOLZHMV-UHFFFAOYSA-N
XLogP3.46
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dichloroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686208
4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 107572749
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
CID 116686282
5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
CID 116686480
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 104956480
5-(hydroxymethyl)-2-methyl-4-[(3-methylanilino)methyl]pyridin-3-ol
CID 20914681
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 103275885
2-chloro-4-iodo-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312999
2,4-dichloro-6-[(2-chloro-4-iodoanilino)methyl]phenol
CID 43733779
4-[[1-(2-chlorophenyl)ethylamino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686234

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 116686313) is 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CNc2ccc(I)cc2Cl)c1O.
What is the InChIKey of 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is XKSDVRYVOLZHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O2/c1-8-14(20)11(9(7-19)5-17-8)6-18-13-3-2-10(16)4-12(13)15/h2-5,18-20H,6-7H2,1H3.
What are the key properties of 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 404.64 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 116686313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).