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

C13H12Cl2N2O — CID 951428

IUPAC2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1ccnc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C13H12Cl2N2O/c1-8-2-3-16-12(4-8)17-7-9-5-10(14)6-11(15)13(9)18/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyVRFLTTSKGURQKS-UHFFFAOYSA-N
MW283.16 g/mol
LogP4.01
Rot. Bonds3

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

2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol (PubChem CID 951428) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol
PubChem CID951428
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1ccnc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C13H12Cl2N2O/c1-8-2-3-16-12(4-8)17-7-9-5-10(14)6-11(15)13(9)18/h2-6,18H,7H2,1H3,(H,16,17)
InChIKeyVRFLTTSKGURQKS-UHFFFAOYSA-N
XLogP4.01
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 54.01
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 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol (CID 951428) is 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol is Cc1ccnc(NCc2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol?
The InChIKey is VRFLTTSKGURQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c1-8-2-3-16-12(4-8)17-7-9-5-10(14)6-11(15)13(9)18/h2-6,18H,7H2,1H3,(H,16,17).
What are the key properties of 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol?
2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol has a molecular weight of 283.16 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(4-methyl-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 951428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).