4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol

C16H15NO — CID 141482059

IUPAC4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
SMILESCc1cc(C#Cc2cccc(N)c2)cc(C)c1O
InChIInChI=1S/C16H15NO/c1-11-8-14(9-12(2)16(11)18)7-6-13-4-3-5-15(17)10-13/h3-5,8-10,18H,17H2,1-2H3
InChIKeyPBOYEFWUDKCVCG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.99
Rot. Bonds

About 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol

4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol (PubChem CID 141482059) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
PubChem CID141482059
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
SMILESCc1cc(C#Cc2cccc(N)c2)cc(C)c1O
InChIInChI=1S/C16H15NO/c1-11-8-14(9-12(2)16(11)18)7-6-13-4-3-5-15(17)10-13/h3-5,8-10,18H,17H2,1-2H3
InChIKeyPBOYEFWUDKCVCG-UHFFFAOYSA-N
XLogP2.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
N-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethynyl]phenyl]acetamide
CID 141482066
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol?
The IUPAC name of 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol (CID 141482059) is 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol is Cc1cc(C#Cc2cccc(N)c2)cc(C)c1O.
What is the InChIKey of 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol?
The InChIKey is PBOYEFWUDKCVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-11-8-14(9-12(2)16(11)18)7-6-13-4-3-5-15(17)10-13/h3-5,8-10,18H,17H2,1-2H3.
What are the key properties of 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol?
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol has a molecular weight of 237.30 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol is sourced from PubChem (CID 141482059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).