3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C16H24N2O2 — CID 66261236

IUPAC3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)14-8-5-13(6-9-14)7-10-16(20)18-11-3-4-15(18)12-19/h5-6,8-9,15,19H,3-4,7,10-12H2,1-2H3/t15-/m1/s1
InChIKeySHDYGUBVLSSMRC-OAHLLOKOSA-N
MW276.38 g/mol
LogP1.67
Rot. Bonds5

About 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 66261236) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID66261236
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC[C@@H]2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)14-8-5-13(6-9-14)7-10-16(20)18-11-3-4-15(18)12-19/h5-6,8-9,15,19H,3-4,7,10-12H2,1-2H3/t15-/m1/s1
InChIKeySHDYGUBVLSSMRC-OAHLLOKOSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110909640
1-[2-[1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70777268
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338781
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 79410179

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 66261236) is 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2CCC[C@@H]2CO)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SHDYGUBVLSSMRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)14-8-5-13(6-9-14)7-10-16(20)18-11-3-4-15(18)12-19/h5-6,8-9,15,19H,3-4,7,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 66261236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).