[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone

C16H19NO2 — CID 54882900

IUPAC[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H19NO2/c1-13-5-4-11-17(13)16(19)15-9-7-14(8-10-15)6-2-3-12-18/h7-10,13,18H,3-5,11-12H2,1H3
InChIKeyKHDZFWODHQZPID-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.05
Rot. Bonds2

About [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone

[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 54882900) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID54882900
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H19NO2/c1-13-5-4-11-17(13)16(19)15-9-7-14(8-10-15)6-2-3-12-18/h7-10,13,18H,3-5,11-12H2,1H3
InChIKeyKHDZFWODHQZPID-UHFFFAOYSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.05
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

(2,6-dimethylpiperidin-1-yl)-[4-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60816372
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766
[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 60817460
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
methyl 1-[4-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidine-2-carboxylate
CID 60816559
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62478726
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
[4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885692
tert-butyl (NE)-N-[amino-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405010

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 54882900) is [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc(C#CCCO)cc1.
What is the InChIKey of [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is KHDZFWODHQZPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13-5-4-11-17(13)16(19)15-9-7-14(8-10-15)6-2-3-12-18/h7-10,13,18H,3-5,11-12H2,1H3.
What are the key properties of [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 257.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 54882900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).