4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol

C13H17NO2 — CID 114415445

IUPAC4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
SMILESC#CC(C)NCc1ccc(O)c(OCC)c1
InChIInChI=1S/C13H17NO2/c1-4-10(3)14-9-11-6-7-12(15)13(8-11)16-5-2/h1,6-8,10,14-15H,5,9H2,2-3H3
InChIKeyRBDVYTDQEKDUGU-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds5

About 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol

4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol (PubChem CID 114415445) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
PubChem CID114415445
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
SMILESC#CC(C)NCc1ccc(O)c(OCC)c1
InChIInChI=1S/C13H17NO2/c1-4-10(3)14-9-11-6-7-12(15)13(8-11)16-5-2/h1,6-8,10,14-15H,5,9H2,2-3H3
InChIKeyRBDVYTDQEKDUGU-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227055
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]butanamide
CID 115676860
2-ethoxy-4-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenol
CID 43748484
2-ethoxy-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 81403520
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-ethoxyphenol
CID 81390490
2-ethoxy-4-[(1-pyridin-3-ylethylamino)methyl]phenol
CID 43181668
4-[(2,3-dimethylbutylamino)methyl]-2-ethoxyphenol
CID 64570279
2-ethoxy-4-[(1-thiophen-3-ylethylamino)methyl]phenol
CID 55122352
2-ethoxy-4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenol
CID 107862653
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol
CID 61223190

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol?
The IUPAC name of 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol (CID 114415445) is 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol is C#CC(C)NCc1ccc(O)c(OCC)c1.
What is the InChIKey of 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol?
The InChIKey is RBDVYTDQEKDUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10(3)14-9-11-6-7-12(15)13(8-11)16-5-2/h1,6-8,10,14-15H,5,9H2,2-3H3.
What are the key properties of 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol?
4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol has a molecular weight of 219.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol is sourced from PubChem (CID 114415445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).