2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol

C15H16ClNO2 — CID 45030038

IUPAC2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCc2cccc(Cl)c2)c1O
InChIInChI=1S/C15H16ClNO2/c1-19-14-7-3-5-12(15(14)18)10-17-9-11-4-2-6-13(16)8-11/h2-8,17-18H,9-10H2,1H3
InChIKeyYOSPLYXAPHZBRJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.34
Rot. Bonds5

About 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol

2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol (PubChem CID 45030038) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol
PubChem CID45030038
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCc2cccc(Cl)c2)c1O
InChIInChI=1S/C15H16ClNO2/c1-19-14-7-3-5-12(15(14)18)10-17-9-11-4-2-6-13(16)8-11/h2-8,17-18H,9-10H2,1H3
InChIKeyYOSPLYXAPHZBRJ-UHFFFAOYSA-N
XLogP3.34
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.34
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-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol (CID 45030038) is 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol is COc1cccc(CNCc2cccc(Cl)c2)c1O.
What is the InChIKey of 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol?
The InChIKey is YOSPLYXAPHZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-19-14-7-3-5-12(15(14)18)10-17-9-11-4-2-6-13(16)8-11/h2-8,17-18H,9-10H2,1H3.
What are the key properties of 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol?
2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol has a molecular weight of 277.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 45030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).