4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine

C20H21NO — CID 123803734

IUPAC4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
SMILESCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C20H21NO/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)16-21-12-14-22-15-13-21/h2-5,8-11H,12-16H2,1H3
InChIKeyDDDMIIXIMDNQNY-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.23
Rot. Bonds2

About 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine

4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine (PubChem CID 123803734) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
PubChem CID123803734
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
SMILESCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C20H21NO/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)16-21-12-14-22-15-13-21/h2-5,8-11H,12-16H2,1H3
InChIKeyDDDMIIXIMDNQNY-UHFFFAOYSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethynyl]phenyl]methyl]morpholine
CID 68756793
2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylic acid
CID 91341400
4-[[4-(2,2-dimethylpropyl)phenyl]methyl]morpholine
CID 59743834
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
4-[[16-[4-(2-trimethylsilylethynyl)phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzonitrile
CID 59747487
1-[(4-methylphenyl)methyl]azepane
CID 3951815
2-[4-(morpholin-4-ylmethyl)phenyl]propan-2-amine
CID 82026958
2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid
CID 68760205
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine (CID 123803734) is 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine is Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine?
The InChIKey is DDDMIIXIMDNQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-17-2-4-18(5-3-17)6-7-19-8-10-20(11-9-19)16-21-12-14-22-15-13-21/h2-5,8-11H,12-16H2,1H3.
What are the key properties of 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine?
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine has a molecular weight of 291.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine is sourced from PubChem (CID 123803734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).