3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol

C16H21NO3 — CID 103537583

IUPAC3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCOC1CCN(CCOc2ccc(C#CCO)cc2)C1
InChIInChI=1S/C16H21NO3/c1-19-16-8-9-17(13-16)10-12-20-15-6-4-14(5-7-15)3-2-11-18/h4-7,16,18H,8-13H2,1H3
InChIKeyWZRCYHADBVZZRR-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.13
Rot. Bonds5

About 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol

3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 103537583) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID103537583
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESCOC1CCN(CCOc2ccc(C#CCO)cc2)C1
InChIInChI=1S/C16H21NO3/c1-19-16-8-9-17(13-16)10-12-20-15-6-4-14(5-7-15)3-2-11-18/h4-7,16,18H,8-13H2,1H3
InChIKeyWZRCYHADBVZZRR-UHFFFAOYSA-N
XLogP1.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943590
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103537604
1-[2-(4-chlorophenoxy)ethyl]-3-methoxypiperidine
CID 45252246
3-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913129
[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methanamine
CID 102956615
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
CID 104680297
1-[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102968100
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]methanol
CID 60768510
4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
2-[1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-3-yl]ethanol
CID 115648330

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol (CID 103537583) is 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol is COC1CCN(CCOc2ccc(C#CCO)cc2)C1.
What is the InChIKey of 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is WZRCYHADBVZZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-16-8-9-17(13-16)10-12-20-15-6-4-14(5-7-15)3-2-11-18/h4-7,16,18H,8-13H2,1H3.
What are the key properties of 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol?
3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 275.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 103537583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).