2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol

C13H17NO2 — CID 115900748

IUPAC2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
SMILESCC#CCNC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H17NO2/c1-4-5-8-14-10(2)12-9-11(16-3)6-7-13(12)15/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyHGMGLXIMWUCFLE-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.07
Rot. Bonds4

About 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol

2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol (PubChem CID 115900748) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
PubChem CID115900748
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
SMILESCC#CCNC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H17NO2/c1-4-5-8-14-10(2)12-9-11(16-3)6-7-13(12)15/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyHGMGLXIMWUCFLE-UHFFFAOYSA-N
XLogP2.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.07
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

4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
CID 115896882
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-[1-[2-(dimethylamino)ethylamino]ethyl]-4-methoxyphenol
CID 16775145
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
2-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4-methoxyphenol
CID 65107155
2-[1-(2,2-diethoxyethylamino)ethyl]-4-methoxyphenol
CID 79548207
2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
CID 104582220
4-methoxy-2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]phenol
CID 113429395
2-[1-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4-methoxyphenol
CID 61237640
2-[1-[3-(dimethylamino)propylamino]ethyl]-4-methoxyphenol
CID 43195776
4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637

Frequently Asked Questions

What is the IUPAC name of 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol (CID 115900748) is 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol is CC#CCNC(C)c1cc(OC)ccc1O.
What is the InChIKey of 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol?
The InChIKey is HGMGLXIMWUCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-8-14-10(2)12-9-11(16-3)6-7-13(12)15/h6-7,9-10,14-15H,8H2,1-3H3.
What are the key properties of 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol?
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol has a molecular weight of 219.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol is sourced from PubChem (CID 115900748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).