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

C16H24N2O2 — CID 62370948

IUPAC3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-6-3-13(4-7-15)5-8-16(20)18-10-9-14(11-18)12-19/h3-4,6-7,14,19H,5,8-12H2,1-2H3
InChIKeyLKURUDPEMQUBDS-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.53
Rot. Bonds5

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

3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62370948) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62370948
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-6-3-13(4-7-15)5-8-16(20)18-10-9-14(11-18)12-19/h3-4,6-7,14,19H,5,8-12H2,1-2H3
InChIKeyLKURUDPEMQUBDS-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118795576
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 79410179
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
3-[4-(dimethylamino)phenyl]-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261236
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 72903798
3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 126434306
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 62370948) is 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2CCC(CO)C2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LKURUDPEMQUBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)15-6-3-13(4-7-15)5-8-16(20)18-10-9-14(11-18)12-19/h3-4,6-7,14,19H,5,8-12H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.53, 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-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62370948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).