1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

C16H24N2O2 — CID 110009631

IUPAC1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN(C)Cc2ccc(CO)cc2)C1
InChIInChI=1S/C16H24N2O2/c1-13(20)18-8-7-16(11-18)10-17(2)9-14-3-5-15(12-19)6-4-14/h3-6,16,19H,7-12H2,1-2H3
InChIKeyAVSNALFXRFDDBD-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.48
Rot. Bonds5

About 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone

1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 110009631) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID110009631
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN(C)Cc2ccc(CO)cc2)C1
InChIInChI=1S/C16H24N2O2/c1-13(20)18-8-7-16(11-18)10-17(2)9-14-3-5-15(12-19)6-4-14/h3-6,16,19H,7-12H2,1-2H3
InChIKeyAVSNALFXRFDDBD-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[[(4-chloro-3-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 97156859
[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methanol
CID 112631198
1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 99823976
1-[(3S)-3-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96553174
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
1-[3-[[4-hydroxybutyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 109397413
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]phenyl]methanol
CID 113365922
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-1-yl]ethanone
CID 66565448
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 75389112
[4-[[methyl-[[(6S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]amino]methyl]phenyl]methanol
CID 129343365

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone (CID 110009631) is 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CN(C)Cc2ccc(CO)cc2)C1.
What is the InChIKey of 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is AVSNALFXRFDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(20)18-8-7-16(11-18)10-17(2)9-14-3-5-15(12-19)6-4-14/h3-6,16,19H,7-12H2,1-2H3.
What are the key properties of 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone?
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110009631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).