1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

C15H19NO2 — CID 140994444

IUPAC1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C15H19NO2/c1-2-15(17)13-5-7-14(8-6-13)18-12-11-16-9-3-4-10-16/h2,5-8H,1,3-4,9-12H2
InChIKeySJNDBVHBPUSGPK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.53
Rot. Bonds6

About 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 140994444) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
PubChem CID140994444
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C15H19NO2/c1-2-15(17)13-5-7-14(8-6-13)18-12-11-16-9-3-4-10-16/h2,5-8H,1,3-4,9-12H2
InChIKeySJNDBVHBPUSGPK-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
CID 162367138
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
2-piperidin-1-ylethyl 4-prop-2-enoxybenzoate
CID 2294860
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[2-[4-(3-methylbut-2-en-2-yl)phenoxy]ethyl]piperidine
CID 71038694
4-[2-(4-buta-1,3-dien-2-ylphenoxy)ethyl]morpholine
CID 123489921

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 140994444) is 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is SJNDBVHBPUSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-15(17)13-5-7-14(8-6-13)18-12-11-16-9-3-4-10-16/h2,5-8H,1,3-4,9-12H2.
What are the key properties of 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 140994444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).