4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol

C13H13ClN2O — CID 889156

IUPAC4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1cccc(NCc2cc(Cl)ccc2O)n1
InChIInChI=1S/C13H13ClN2O/c1-9-3-2-4-13(16-9)15-8-10-7-11(14)5-6-12(10)17/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyIPDWHVNMRYFCAU-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.36
Rot. Bonds3

About 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol

4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol (PubChem CID 889156) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol
PubChem CID889156
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1cccc(NCc2cc(Cl)ccc2O)n1
InChIInChI=1S/C13H13ClN2O/c1-9-3-2-4-13(16-9)15-8-10-7-11(14)5-6-12(10)17/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyIPDWHVNMRYFCAU-UHFFFAOYSA-N
XLogP3.36
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol (CID 889156) is 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol is Cc1cccc(NCc2cc(Cl)ccc2O)n1.
What is the InChIKey of 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol?
The InChIKey is IPDWHVNMRYFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-3-2-4-13(16-9)15-8-10-7-11(14)5-6-12(10)17/h2-7,17H,8H2,1H3,(H,15,16).
What are the key properties of 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol?
4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol has a molecular weight of 248.71 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(6-methyl-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 889156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).