4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol

C22H22ClNO3 — CID 1017171

IUPAC4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol
SMILESCCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C22H22ClNO3/c1-2-26-21-13-17(14-24-18-8-10-19(25)11-9-18)12-20(23)22(21)27-15-16-6-4-3-5-7-16/h3-13,24-25H,2,14-15H2,1H3
InChIKeyLYONSKSTHIQELX-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.64
Rot. Bonds8

About 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol

4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol (PubChem CID 1017171) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol.

Molecular Properties

Compound Name4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol
PubChem CID1017171
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol
SMILESCCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C22H22ClNO3/c1-2-26-21-13-17(14-24-18-8-10-19(25)11-9-18)12-20(23)22(21)27-15-16-6-4-3-5-7-16/h3-13,24-25H,2,14-15H2,1H3
InChIKeyLYONSKSTHIQELX-UHFFFAOYSA-N
XLogP5.64
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol?
The IUPAC name of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol (CID 1017171) is 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol.
What is the SMILES notation for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol?
The canonical SMILES for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol is CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol?
The InChIKey is LYONSKSTHIQELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-2-26-21-13-17(14-24-18-8-10-19(25)11-9-18)12-20(23)22(21)27-15-16-6-4-3-5-7-16/h3-13,24-25H,2,14-15H2,1H3.
What are the key properties of 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol?
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol has a molecular weight of 383.88 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenol is sourced from PubChem (CID 1017171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).