N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine

C27H29NO2 — CID 122184570

IUPACN,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-4-28(5-2)20-21-30-27-16-10-23(11-17-27)7-6-22-8-12-24(13-9-22)25-14-18-26(29-3)19-15-25/h8-19H,4-5,20-21H2,1-3H3
InChIKeyGCTBFRORAPGFFH-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.48
Rot. Bonds8

About N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine

N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine (PubChem CID 122184570) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine
PubChem CID122184570
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC NameN,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-4-28(5-2)20-21-30-27-16-10-23(11-17-27)7-6-22-8-12-24(13-9-22)25-14-18-26(29-3)19-15-25/h8-19H,4-5,20-21H2,1-3H3
InChIKeyGCTBFRORAPGFFH-UHFFFAOYSA-N
XLogP5.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
N,N-diethyl-2-[4-[6-methoxy-3-(4-methoxyphenyl)-1H-inden-2-yl]phenoxy]ethanamine
CID 10718119
N,N-diethyl-2-[4-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]phenoxy]ethanamine
CID 6913690
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-N-methylbenzamide
CID 70967812
2-[4-[3-(4-chlorophenyl)-5-phenylphenyl]phenoxy]-N,N-diethylethanamine
CID 160547333
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
2-[4-[2-(diethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)-1-phenylethanol
CID 21128725
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine (CID 122184570) is N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine?
The InChIKey is GCTBFRORAPGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-4-28(5-2)20-21-30-27-16-10-23(11-17-27)7-6-22-8-12-24(13-9-22)25-14-18-26(29-3)19-15-25/h8-19H,4-5,20-21H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine has a molecular weight of 399.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine is sourced from PubChem (CID 122184570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).