4-chloro-2-(morpholin-4-ylmethyl)phenol

C22H28Cl2N2O4 — CID 139056898

IUPAC4-chloro-2-(morpholin-4-ylmethyl)phenol
SMILESOc1ccc(Cl)cc1CN1CCOCC1.Oc1ccc(Cl)cc1CN1CCOCC1
InChIInChI=1S/2C11H14ClNO2/c2*12-10-1-2-11(14)9(7-10)8-13-3-5-15-6-4-13/h2*1-2,7,14H,3-6,8H2
InChIKeyBJNRKOFQKWPOBA-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.76
Rot. Bonds4

About 4-chloro-2-(morpholin-4-ylmethyl)phenol

4-chloro-2-(morpholin-4-ylmethyl)phenol (PubChem CID 139056898) has the molecular formula C22H28Cl2N2O4 and a molecular weight of 455.38 g/mol. Its IUPAC name is 4-chloro-2-(morpholin-4-ylmethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(morpholin-4-ylmethyl)phenol
PubChem CID139056898
Molecular FormulaC22H28Cl2N2O4
Molecular Weight455.38 g/mol
Exact Mass454.14
IUPAC Name4-chloro-2-(morpholin-4-ylmethyl)phenol
SMILESOc1ccc(Cl)cc1CN1CCOCC1.Oc1ccc(Cl)cc1CN1CCOCC1
InChIInChI=1S/2C11H14ClNO2/c2*12-10-1-2-11(14)9(7-10)8-13-3-5-15-6-4-13/h2*1-2,7,14H,3-6,8H2
InChIKeyBJNRKOFQKWPOBA-UHFFFAOYSA-N
XLogP3.76
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(morpholin-4-ylmethyl)phenol?
The IUPAC name of 4-chloro-2-(morpholin-4-ylmethyl)phenol (CID 139056898) is 4-chloro-2-(morpholin-4-ylmethyl)phenol.
What is the SMILES notation for 4-chloro-2-(morpholin-4-ylmethyl)phenol?
The canonical SMILES for 4-chloro-2-(morpholin-4-ylmethyl)phenol is Oc1ccc(Cl)cc1CN1CCOCC1.Oc1ccc(Cl)cc1CN1CCOCC1.
What is the InChIKey of 4-chloro-2-(morpholin-4-ylmethyl)phenol?
The InChIKey is BJNRKOFQKWPOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14ClNO2/c2*12-10-1-2-11(14)9(7-10)8-13-3-5-15-6-4-13/h2*1-2,7,14H,3-6,8H2.
What are the key properties of 4-chloro-2-(morpholin-4-ylmethyl)phenol?
4-chloro-2-(morpholin-4-ylmethyl)phenol has a molecular weight of 455.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(morpholin-4-ylmethyl)phenol is sourced from PubChem (CID 139056898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).