1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

C16H24N2O2 — CID 66052174

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-12-5-4-6-13(7-12)8-16(20)18-11-15(19)9-14(18)10-17(2)3/h4-7,14-15,19H,8-11H2,1-3H3
InChIKeyBRLQYEJGIAHAGJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.06
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 66052174) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID66052174
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CC(O)CC2CN(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-12-5-4-6-13(7-12)8-16(20)18-11-15(19)9-14(18)10-17(2)3/h4-7,14-15,19H,8-11H2,1-3H3
InChIKeyBRLQYEJGIAHAGJ-UHFFFAOYSA-N
XLogP1.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenylethanone
CID 66053160
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66051422
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 66053732
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 66052196
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 66054860
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 66054865
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 66051988
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107031700
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]butane-1,3-dione
CID 66057029

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone (CID 66052174) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CC(O)CC2CN(C)C)c1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is BRLQYEJGIAHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-5-4-6-13(7-12)8-16(20)18-11-15(19)9-14(18)10-17(2)3/h4-7,14-15,19H,8-11H2,1-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 66052174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).