4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol

C17H20ClNO3 — CID 2878059

IUPAC4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C17H20ClNO3/c1-21-15-9-13(10-16(22-2)17(15)20)11-19-8-7-12-3-5-14(18)6-4-12/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyUTQRIOBWBSBXPN-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.40
Rot. Bonds7

About 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol

4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol (PubChem CID 2878059) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol
PubChem CID2878059
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIInChI=1S/C17H20ClNO3/c1-21-15-9-13(10-16(22-2)17(15)20)11-19-8-7-12-3-5-14(18)6-4-12/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKeyUTQRIOBWBSBXPN-UHFFFAOYSA-N
XLogP3.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol (CID 2878059) is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol is COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol?
The InChIKey is UTQRIOBWBSBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-21-15-9-13(10-16(22-2)17(15)20)11-19-8-7-12-3-5-14(18)6-4-12/h3-6,9-10,19-20H,7-8,11H2,1-2H3.
What are the key properties of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol?
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol has a molecular weight of 321.80 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 2878059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).