4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine

C22H27BrN2O2 — CID 163692702

IUPAC4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
SMILESCc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-17-14-20(24-6-10-26-11-7-24)4-2-18(17)15-19-3-5-21(16-22(19)23)25-8-12-27-13-9-25/h2-5,14,16H,6-13,15H2,1H3
InChIKeyJUHUBEBKTMQRFX-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.02
Rot. Bonds4

About 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine

4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine (PubChem CID 163692702) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
PubChem CID163692702
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
SMILESCc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1Br
InChIInChI=1S/C22H27BrN2O2/c1-17-14-20(24-6-10-26-11-7-24)4-2-18(17)15-19-3-5-21(16-22(19)23)25-8-12-27-13-9-25/h2-5,14,16H,6-13,15H2,1H3
InChIKeyJUHUBEBKTMQRFX-UHFFFAOYSA-N
XLogP4.02
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine?
The IUPAC name of 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine (CID 163692702) is 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine?
The canonical SMILES for 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine is Cc1cc(N2CCOCC2)ccc1Cc1ccc(N2CCOCC2)cc1Br.
What is the InChIKey of 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine?
The InChIKey is JUHUBEBKTMQRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-17-14-20(24-6-10-26-11-7-24)4-2-18(17)15-19-3-5-21(16-22(19)23)25-8-12-27-13-9-25/h2-5,14,16H,6-13,15H2,1H3.
What are the key properties of 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine?
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine has a molecular weight of 431.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine is sourced from PubChem (CID 163692702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).