4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol

C16H23NO3 — CID 62337947

IUPAC4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
SMILESCC(O)CN(C)CCOc1ccc(C#CCCO)cc1
InChIInChI=1S/C16H23NO3/c1-14(19)13-17(2)10-12-20-16-8-6-15(7-9-16)5-3-4-11-18/h6-9,14,18-19H,4,10-13H2,1-2H3
InChIKeyLFUGDHYVXBUYLZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.11
Rot. Bonds7

About 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol

4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 62337947) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
PubChem CID62337947
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
SMILESCC(O)CN(C)CCOc1ccc(C#CCCO)cc1
InChIInChI=1S/C16H23NO3/c1-14(19)13-17(2)10-12-20-16-8-6-15(7-9-16)5-3-4-11-18/h6-9,14,18-19H,4,10-13H2,1-2H3
InChIKeyLFUGDHYVXBUYLZ-UHFFFAOYSA-N
XLogP1.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
4-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 81061615
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
2-[ethyl-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]amino]acetamide
CID 103104040
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzohydrazide
CID 55214410
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 115987091
4-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 66224702
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol (CID 62337947) is 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol is CC(O)CN(C)CCOc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is LFUGDHYVXBUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-14(19)13-17(2)10-12-20-16-8-6-15(7-9-16)5-3-4-11-18/h6-9,14,18-19H,4,10-13H2,1-2H3.
What are the key properties of 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol?
4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 277.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62337947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).