2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol

C15H21NO2 — CID 104583385

IUPAC2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
SMILESC#CCCCCNC(C)c1ccc(OC)cc1O
InChIInChI=1S/C15H21NO2/c1-4-5-6-7-10-16-12(2)14-9-8-13(18-3)11-15(14)17/h1,8-9,11-12,16-17H,5-7,10H2,2-3H3
InChIKeyDAWKAPVLXHFKEE-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds7

About 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol

2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol (PubChem CID 104583385) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
PubChem CID104583385
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
SMILESC#CCCCCNC(C)c1ccc(OC)cc1O
InChIInChI=1S/C15H21NO2/c1-4-5-6-7-10-16-12(2)14-9-8-13(18-3)11-15(14)17/h1,8-9,11-12,16-17H,5-7,10H2,2-3H3
InChIKeyDAWKAPVLXHFKEE-UHFFFAOYSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine
CID 103903654
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
CID 60893810
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
2-[1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-methoxyphenol
CID 104583670
5-methoxy-2-[1-(2-pyridin-4-ylethylamino)ethyl]phenol
CID 60903278
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methoxyphenol
CID 104582210
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039
5-methoxy-2-[1-(2-thiophen-2-ylethylamino)ethyl]phenol
CID 43201413
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
5-methoxy-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141611

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol (CID 104583385) is 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol is C#CCCCCNC(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol?
The InChIKey is DAWKAPVLXHFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-5-6-7-10-16-12(2)14-9-8-13(18-3)11-15(14)17/h1,8-9,11-12,16-17H,5-7,10H2,2-3H3.
What are the key properties of 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol?
2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol has a molecular weight of 247.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 104583385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).