3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one

C16H24N2O2 — CID 115904834

IUPAC3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCc1cccc(CNCCC(=O)N2CCCCC2)c1O
InChIInChI=1S/C16H24N2O2/c1-13-6-5-7-14(16(13)20)12-17-9-8-15(19)18-10-3-2-4-11-18/h5-7,17,20H,2-4,8-12H2,1H3
InChIKeyMGUVXBXZLKDKSF-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.19
Rot. Bonds5

About 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one

3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 115904834) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID115904834
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCc1cccc(CNCCC(=O)N2CCCCC2)c1O
InChIInChI=1S/C16H24N2O2/c1-13-6-5-7-14(16(13)20)12-17-9-8-15(19)18-10-3-2-4-11-18/h5-7,17,20H,2-4,8-12H2,1H3
InChIKeyMGUVXBXZLKDKSF-UHFFFAOYSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109033510
3-[(6-methyl-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113411343
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide
CID 167804588
1-(2-hydroxy-3-methylphenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 89357821
3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019283
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019258
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one (CID 115904834) is 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one is Cc1cccc(CNCCC(=O)N2CCCCC2)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is MGUVXBXZLKDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-6-5-7-14(16(13)20)12-17-9-8-15(19)18-10-3-2-4-11-18/h5-7,17,20H,2-4,8-12H2,1H3.
What are the key properties of 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one?
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 115904834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).