4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride

C13H14Cl2N2O — CID 56603521

IUPAC4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccncc1
InChIInChI=1S/C13H13ClN2O.ClH/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10;/h1-7,16-17H,8-9H2;1H
InChIKeyTUUAJCCQGXDHAU-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride

4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride (PubChem CID 56603521) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride
PubChem CID56603521
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1ccncc1
InChIInChI=1S/C13H13ClN2O.ClH/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10;/h1-7,16-17H,8-9H2;1H
InChIKeyTUUAJCCQGXDHAU-UHFFFAOYSA-N
XLogP3.15
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.15
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-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride (CID 56603521) is 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride is Cl.Oc1ccc(Cl)cc1CNCc1ccncc1.
What is the InChIKey of 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride?
The InChIKey is TUUAJCCQGXDHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O.ClH/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10;/h1-7,16-17H,8-9H2;1H.
What are the key properties of 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride?
4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride has a molecular weight of 285.17 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(pyridin-4-ylmethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 56603521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).