2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol

C15H21NO2 — CID 106227266

IUPAC2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
SMILESC#CC(CCC)NC(C)c1ccc(OC)cc1O
InChIInChI=1S/C15H21NO2/c1-5-7-12(6-2)16-11(3)14-9-8-13(18-4)10-15(14)17/h2,8-12,16-17H,5,7H2,1,3-4H3
InChIKeyCHMSNBQGLMWORK-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds6

About 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol

2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol (PubChem CID 106227266) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
PubChem CID106227266
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol
SMILESC#CC(CCC)NC(C)c1ccc(OC)cc1O
InChIInChI=1S/C15H21NO2/c1-5-7-12(6-2)16-11(3)14-9-8-13(18-4)10-15(14)17/h2,8-12,16-17H,5,7H2,1,3-4H3
InChIKeyCHMSNBQGLMWORK-UHFFFAOYSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(hexan-2-ylamino)ethyl]-5-methoxyphenol
CID 62196423
N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
CID 106227116
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
CID 106225205
5-methoxy-2-[1-(2-methylpentan-3-ylamino)ethyl]phenol
CID 54955000
5-methoxy-2-[1-(4-methylpentan-2-ylamino)ethyl]phenol
CID 43371792
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methoxyphenol
CID 104582409
5-methoxy-2-[1-(1-phenylethylamino)ethyl]phenol
CID 43200586
5-methoxy-2-[1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
CID 81350522
2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
CID 104583385
5-methoxy-2-[1-(1-phenylpropan-2-ylamino)ethyl]phenol
CID 63012949

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol (CID 106227266) is 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol is C#CC(CCC)NC(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol?
The InChIKey is CHMSNBQGLMWORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-7-12(6-2)16-11(3)14-9-8-13(18-4)10-15(14)17/h2,8-12,16-17H,5,7H2,1,3-4H3.
What are the key properties of 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol?
2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol has a molecular weight of 247.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hex-1-yn-3-ylamino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 106227266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).