4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride

C13H13Cl3N2O — CID 56603520

IUPAC4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1
InChIInChI=1S/C13H12Cl2N2O.ClH/c14-11-2-3-12(18)10(5-11)8-16-6-9-1-4-13(15)17-7-9;/h1-5,7,16,18H,6,8H2;1H
InChIKeyQLXNEBSAIZDLKR-UHFFFAOYSA-N
MW319.62 g/mol
LogP3.81
Rot. Bonds4

About 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride

4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride (PubChem CID 56603520) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride
PubChem CID56603520
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC Name4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1
InChIInChI=1S/C13H12Cl2N2O.ClH/c14-11-2-3-12(18)10(5-11)8-16-6-9-1-4-13(15)17-7-9;/h1-5,7,16,18H,6,8H2;1H
InChIKeyQLXNEBSAIZDLKR-UHFFFAOYSA-N
XLogP3.81
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride (CID 56603520) is 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride is Cl.Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1.
What is the InChIKey of 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride?
The InChIKey is QLXNEBSAIZDLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O.ClH/c14-11-2-3-12(18)10(5-11)8-16-6-9-1-4-13(15)17-7-9;/h1-5,7,16,18H,6,8H2;1H.
What are the key properties of 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride?
4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride has a molecular weight of 319.62 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 56603520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).