2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol

C15H21NO3 — CID 104553956

IUPAC2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)CCOc1cccc(C#CCO)c1
InChIInChI=1S/C15H21NO3/c1-13(12-18)16(2)8-10-19-15-7-3-5-14(11-15)6-4-9-17/h3,5,7,11,13,17-18H,8-10,12H2,1-2H3
InChIKeyCEFQBRJTOJLRPO-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.72
Rot. Bonds6

About 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol

2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol (PubChem CID 104553956) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
PubChem CID104553956
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)CCOc1cccc(C#CCO)c1
InChIInChI=1S/C15H21NO3/c1-13(12-18)16(2)8-10-19-15-7-3-5-14(11-15)6-4-9-17/h3,5,7,11,13,17-18H,8-10,12H2,1-2H3
InChIKeyCEFQBRJTOJLRPO-UHFFFAOYSA-N
XLogP0.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.72
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

3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 115987091
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 63865200
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine
CID 79481759
1-[3-[2-(dimethylamino)ethoxy]phenyl]-4,4-dimethylpent-1-yn-3-one
CID 58408613

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol?
The IUPAC name of 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol (CID 104553956) is 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol.
What is the SMILES notation for 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol?
The canonical SMILES for 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol is CC(CO)N(C)CCOc1cccc(C#CCO)c1.
What is the InChIKey of 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol?
The InChIKey is CEFQBRJTOJLRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-13(12-18)16(2)8-10-19-15-7-3-5-14(11-15)6-4-9-17/h3,5,7,11,13,17-18H,8-10,12H2,1-2H3.
What are the key properties of 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol?
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol is sourced from PubChem (CID 104553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).