4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile

C15H14ClN3O2 — CID 116686282

IUPAC4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
SMILESCc1ncc(CO)c(CNc2cc(Cl)ccc2C#N)c1O
InChIInChI=1S/C15H14ClN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-4-12(16)3-2-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3
InChIKeyWGWXBDYUMUUAPW-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.73
Rot. Bonds4

About 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile

4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile (PubChem CID 116686282) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
PubChem CID116686282
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
SMILESCc1ncc(CO)c(CNc2cc(Cl)ccc2C#N)c1O
InChIInChI=1S/C15H14ClN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-4-12(16)3-2-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3
InChIKeyWGWXBDYUMUUAPW-UHFFFAOYSA-N
XLogP2.73
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,5-dichloroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686208
5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
CID 116686480
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
4-chloro-2-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43681566
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 43681437

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile (CID 116686282) is 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile is Cc1ncc(CO)c(CNc2cc(Cl)ccc2C#N)c1O.
What is the InChIKey of 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The InChIKey is WGWXBDYUMUUAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-4-12(16)3-2-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3.
What are the key properties of 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 116686282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).