4-[2-(4-hexoxyphenyl)ethynyl]aniline

C20H23NO — CID 22644339

IUPAC4-[2-(4-hexoxyphenyl)ethynyl]aniline
SMILESCCCCCCOc1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C20H23NO/c1-2-3-4-5-16-22-20-14-10-18(11-15-20)7-6-17-8-12-19(21)13-9-17/h8-15H,2-5,16,21H2,1H3
InChIKeyNLMUREVQEJMVMA-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.63
Rot. Bonds6

About 4-[2-(4-hexoxyphenyl)ethynyl]aniline

4-[2-(4-hexoxyphenyl)ethynyl]aniline (PubChem CID 22644339) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-(4-hexoxyphenyl)ethynyl]aniline.

Molecular Properties

Compound Name4-[2-(4-hexoxyphenyl)ethynyl]aniline
PubChem CID22644339
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name4-[2-(4-hexoxyphenyl)ethynyl]aniline
SMILESCCCCCCOc1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C20H23NO/c1-2-3-4-5-16-22-20-14-10-18(11-15-20)7-6-17-8-12-19(21)13-9-17/h8-15H,2-5,16,21H2,1H3
InChIKeyNLMUREVQEJMVMA-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-(2-heptoxyethoxy)aniline
CID 43366149
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxyphenyl)ethynyl]aniline?
The IUPAC name of 4-[2-(4-hexoxyphenyl)ethynyl]aniline (CID 22644339) is 4-[2-(4-hexoxyphenyl)ethynyl]aniline.
What is the SMILES notation for 4-[2-(4-hexoxyphenyl)ethynyl]aniline?
The canonical SMILES for 4-[2-(4-hexoxyphenyl)ethynyl]aniline is CCCCCCOc1ccc(C#Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-hexoxyphenyl)ethynyl]aniline?
The InChIKey is NLMUREVQEJMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-2-3-4-5-16-22-20-14-10-18(11-15-20)7-6-17-8-12-19(21)13-9-17/h8-15H,2-5,16,21H2,1H3.
What are the key properties of 4-[2-(4-hexoxyphenyl)ethynyl]aniline?
4-[2-(4-hexoxyphenyl)ethynyl]aniline has a molecular weight of 293.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxyphenyl)ethynyl]aniline is sourced from PubChem (CID 22644339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).