1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone

C16H24N2O2 — CID 63274058

IUPAC1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(C)CC2CCN(C)C2)c1
InChIInChI=1S/C16H24N2O2/c1-12(19)14-4-5-16(20)15(8-14)11-18(3)10-13-6-7-17(2)9-13/h4-5,8,13,20H,6-7,9-11H2,1-3H3
InChIKeyORUPMUKDZXULIK-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone

1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone (PubChem CID 63274058) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
PubChem CID63274058
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(C)CC2CCN(C)C2)c1
InChIInChI=1S/C16H24N2O2/c1-12(19)14-4-5-16(20)15(8-14)11-18(3)10-13-6-7-17(2)9-13/h4-5,8,13,20H,6-7,9-11H2,1-3H3
InChIKeyORUPMUKDZXULIK-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenyl]ethanone
CID 63236813
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82979927
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
3-amino-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzamide
CID 63233133
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 64521986
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
3-acetyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274742
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
1-(4-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170472

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone (CID 63274058) is 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone is CC(=O)c1ccc(O)c(CN(C)CC2CCN(C)C2)c1.
What is the InChIKey of 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone?
The InChIKey is ORUPMUKDZXULIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(19)14-4-5-16(20)15(8-14)11-18(3)10-13-6-7-17(2)9-13/h4-5,8,13,20H,6-7,9-11H2,1-3H3.
What are the key properties of 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone?
1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 63274058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).