1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C20H32N2O2 — CID 154753115

IUPAC1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCC(NCC1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1O
InChIInChI=1S/C20H32N2O2/c1-5-17(16-8-6-7-9-18(16)23)21-14-15-10-12-22(13-11-15)19(24)20(2,3)4/h6-9,15,17,21,23H,5,10-14H2,1-4H3
InChIKeyCLMVLGZDDLGBNS-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 154753115) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID154753115
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCC(NCC1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1O
InChIInChI=1S/C20H32N2O2/c1-5-17(16-8-6-7-9-18(16)23)21-14-15-10-12-22(13-11-15)19(24)20(2,3)4/h6-9,15,17,21,23H,5,10-14H2,1-4H3
InChIKeyCLMVLGZDDLGBNS-UHFFFAOYSA-N
XLogP3.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1-cyclopropylpyrrolidin-3-yl)methylamino]propyl]phenol
CID 60856155
2-[1-[2-(1-methylpiperidin-4-yl)ethylamino]propyl]phenol
CID 114448733
tert-butyl 4-[(1-thiophen-2-ylpropylamino)methyl]piperidine-1-carboxylate
CID 103730198
2-[1-(3-cyclopentylpropylamino)propyl]phenol
CID 106008970
N-(cyclopropylmethyl)-1-(2-methoxyphenyl)propan-1-amine
CID 43693519
3-[1-(2-hydroxyphenyl)propylamino]-N,2,2-trimethylpropanamide
CID 104664689
2-[1-[2-(4-methylpiperidin-1-yl)ethylamino]propyl]phenol
CID 61240084
4-[[1-(2-fluorophenyl)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964080
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
1-[4-(1-hydroxypropyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 112537597
2-[1-(cyclopropylamino)propyl]phenol
CID 16772826
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 154753115) is 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CCC(NCC1CCN(C(=O)C(C)(C)C)CC1)c1ccccc1O.
What is the InChIKey of 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CLMVLGZDDLGBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-5-17(16-8-6-7-9-18(16)23)21-14-15-10-12-22(13-11-15)19(24)20(2,3)4/h6-9,15,17,21,23H,5,10-14H2,1-4H3.
What are the key properties of 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-hydroxyphenyl)propylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 154753115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).