2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol

C15H21NO2 — CID 106227055

IUPAC2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CCC)NCc1ccc(O)c(OCC)c1
InChIInChI=1S/C15H21NO2/c1-4-7-13(5-2)16-11-12-8-9-14(17)15(10-12)18-6-3/h2,8-10,13,16-17H,4,6-7,11H2,1,3H3
InChIKeyGJDSVNZQJAKDCL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.68
Rot. Bonds7

About 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol

2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol (PubChem CID 106227055) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
PubChem CID106227055
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
SMILESC#CC(CCC)NCc1ccc(O)c(OCC)c1
InChIInChI=1S/C15H21NO2/c1-4-7-13(5-2)16-11-12-8-9-14(17)15(10-12)18-6-3/h2,8-10,13,16-17H,4,6-7,11H2,1,3H3
InChIKeyGJDSVNZQJAKDCL-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
CID 114415445
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
CID 107234261
2-ethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 53256552
N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]butanamide
CID 115676860
2-ethoxy-4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenol
CID 107862653
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
2-ethoxy-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 81403520
2-ethoxy-4-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenol
CID 43748484

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol?
The IUPAC name of 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol (CID 106227055) is 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol is C#CC(CCC)NCc1ccc(O)c(OCC)c1.
What is the InChIKey of 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol?
The InChIKey is GJDSVNZQJAKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-7-13(5-2)16-11-12-8-9-14(17)15(10-12)18-6-3/h2,8-10,13,16-17H,4,6-7,11H2,1,3H3.
What are the key properties of 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol?
2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol has a molecular weight of 247.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol is sourced from PubChem (CID 106227055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).