4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride

C15H17Cl2NO — CID 25161472

IUPAC4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride
SMILESCc1ccc(CNCc2cc(Cl)ccc2O)cc1.Cl
InChIInChI=1S/C15H16ClNO.ClH/c1-11-2-4-12(5-3-11)9-17-10-13-8-14(16)6-7-15(13)18;/h2-8,17-18H,9-10H2,1H3;1H
InChIKeyBPQNOXKCTIOURC-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.07
Rot. Bonds4

About 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride

4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride (PubChem CID 25161472) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride
PubChem CID25161472
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride
SMILESCc1ccc(CNCc2cc(Cl)ccc2O)cc1.Cl
InChIInChI=1S/C15H16ClNO.ClH/c1-11-2-4-12(5-3-11)9-17-10-13-8-14(16)6-7-15(13)18;/h2-8,17-18H,9-10H2,1H3;1H
InChIKeyBPQNOXKCTIOURC-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride (CID 25161472) is 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride is Cc1ccc(CNCc2cc(Cl)ccc2O)cc1.Cl.
What is the InChIKey of 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride?
The InChIKey is BPQNOXKCTIOURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO.ClH/c1-11-2-4-12(5-3-11)9-17-10-13-8-14(16)6-7-15(13)18;/h2-8,17-18H,9-10H2,1H3;1H.
What are the key properties of 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride?
4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride has a molecular weight of 298.21 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(4-methylphenyl)methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 25161472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).