4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline

C17H17NO2 — CID 141034830

IUPAC4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline
SMILESCOCCOc1ccc(N)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-19-11-12-20-17-10-9-16(18)13-15(17)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12,18H2,1H3
InChIKeyMMIUGFFQCDHFLS-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.69
Rot. Bonds4

About 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline

4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline (PubChem CID 141034830) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline
PubChem CID141034830
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline
SMILESCOCCOc1ccc(N)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-19-11-12-20-17-10-9-16(18)13-15(17)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12,18H2,1H3
InChIKeyMMIUGFFQCDHFLS-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(cyclopentanecarbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl cyclopentanecarboxylate;cyclopentane
CID 91077199
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938
1-[5-amino-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541088
3-[2-(2-methoxyethoxy)phenyl]aniline
CID 104660805
4-[2-[5-[2-[2-[2-[4,5-bis[2-(4-cyanophenyl)ethynyl]-2-methoxyphenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-(4-cyanophenyl)ethynyl]-4-methoxyphenyl]ethynyl]benzonitrile
CID 11136973
1-[2-(2-methoxyethoxy)phenyl]hex-1-yn-3-amine
CID 106226023
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
5-amino-2-[2-(2-methoxyethoxy)ethoxy]benzenesulfonamide
CID 104560023
2-[2-(2-methoxyethoxy)ethoxy]benzene-1,4-diamine;naphthalen-1-ol
CID 158246343
3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
CID 3026891

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline?
The IUPAC name of 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline (CID 141034830) is 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline.
What is the SMILES notation for 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline?
The canonical SMILES for 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline is COCCOc1ccc(N)cc1C#Cc1ccccc1.
What is the InChIKey of 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline?
The InChIKey is MMIUGFFQCDHFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-19-11-12-20-17-10-9-16(18)13-15(17)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12,18H2,1H3.
What are the key properties of 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline?
4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline has a molecular weight of 267.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-3-(2-phenylethynyl)aniline is sourced from PubChem (CID 141034830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).