4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one

C15H21NO2 — CID 14615613

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCCC1CO)c1ccccc1
InChIInChI=1S/C15H21NO2/c17-12-14-8-4-10-16(14)11-5-9-15(18)13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2
InChIKeyXNOGCRHSVFTNPU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds6

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one (PubChem CID 14615613) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
PubChem CID14615613
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCCC1CO)c1ccccc1
InChIInChI=1S/C15H21NO2/c17-12-14-8-4-10-16(14)11-5-9-15(18)13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2
InChIKeyXNOGCRHSVFTNPU-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
CID 54464897
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62631068
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-(3-bromophenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638066
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one (CID 14615613) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one is O=C(CCCN1CCCC1CO)c1ccccc1.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
The InChIKey is XNOGCRHSVFTNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c17-12-14-8-4-10-16(14)11-5-9-15(18)13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2.
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 14615613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).