3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol

C16H21NO — CID 54969684

IUPAC3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCCC1CCCN1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO/c1-2-16-6-3-11-17(16)13-15-9-7-14(8-10-15)5-4-12-18/h7-10,16,18H,2-3,6,11-13H2,1H3
InChIKeyNGSNKHOZLQVHEP-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds3

About 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54969684) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID54969684
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCCC1CCCN1Cc1ccc(C#CCO)cc1
InChIInChI=1S/C16H21NO/c1-2-16-6-3-11-17(16)13-15-9-7-14(8-10-15)5-4-12-18/h7-10,16,18H,2-3,6,11-13H2,1H3
InChIKeyNGSNKHOZLQVHEP-UHFFFAOYSA-N
XLogP2.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467633
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
[1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]azepan-2-yl]methanol
CID 116637178
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970475
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
N-[[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62439339

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 54969684) is 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol is CCC1CCCN1Cc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is NGSNKHOZLQVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-16-6-3-11-17(16)13-15-9-7-14(8-10-15)5-4-12-18/h7-10,16,18H,2-3,6,11-13H2,1H3.
What are the key properties of 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54969684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).