3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol

C16H21NO2 — CID 63214707

IUPAC3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCN1CCCC1
InChIInChI=1S/C16H21NO2/c1-14-13-15(5-4-11-18)6-7-16(14)19-12-10-17-8-2-3-9-17/h6-7,13,18H,2-3,8-12H2,1H3
InChIKeyXTFQJDRRKMSVJZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds4

About 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol

3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 63214707) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
PubChem CID63214707
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCN1CCCC1
InChIInChI=1S/C16H21NO2/c1-14-13-15(5-4-11-18)6-7-16(14)19-12-10-17-8-2-3-9-17/h6-7,13,18H,2-3,8-12H2,1H3
InChIKeyXTFQJDRRKMSVJZ-UHFFFAOYSA-N
XLogP1.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
CID 63214676
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103012802
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol (CID 63214707) is 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is XTFQJDRRKMSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-14-13-15(5-4-11-18)6-7-16(14)19-12-10-17-8-2-3-9-17/h6-7,13,18H,2-3,8-12H2,1H3.
What are the key properties of 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 259.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63214707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).