1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one

C17H25NO3 — CID 115746401

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C17H25NO3/c1-14-5-2-3-6-16(14)21-12-4-7-17(20)18-10-8-15(13-18)9-11-19/h2-3,5-6,15,19H,4,7-13H2,1H3
InChIKeyODVKEGDFUZYHNF-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.38
Rot. Bonds7

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 115746401) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID115746401
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C17H25NO3/c1-14-5-2-3-6-16(14)21-12-4-7-17(20)18-10-8-15(13-18)9-11-19/h2-3,5-6,15,19H,4,7-13H2,1H3
InChIKeyODVKEGDFUZYHNF-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
CID 115775093
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
2-(2-aminophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114796661
1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110411424
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
N-[[1-[4-(2-methylphenoxy)butanoyl]piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924675
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 115746401) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is ODVKEGDFUZYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14-5-2-3-6-16(14)21-12-4-7-17(20)18-10-8-15(13-18)9-11-19/h2-3,5-6,15,19H,4,7-13H2,1H3.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 115746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).