[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone

C14H20N2O3 — CID 107728737

IUPAC[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC1CCC(CN)CN1C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O3/c1-9-2-3-10(7-15)8-16(9)14(19)11-4-5-12(17)13(18)6-11/h4-6,9-10,17-18H,2-3,7-8,15H2,1H3
InChIKeyWHOMVGRYFSDVKT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds2

About [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone

[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone (PubChem CID 107728737) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
PubChem CID107728737
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC1CCC(CN)CN1C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O3/c1-9-2-3-10(7-15)8-16(9)14(19)11-4-5-12(17)13(18)6-11/h4-6,9-10,17-18H,2-3,7-8,15H2,1H3
InChIKeyWHOMVGRYFSDVKT-UHFFFAOYSA-N
XLogP1.30
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[5-(aminomethyl)-2-methylpiperidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 114821986
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830805
(3,4-dihydroxyphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 113358548
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 103840444
(5-ethyl-2-methylpiperidin-1-yl)-phenylmethanone
CID 154089606
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462246
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107727574
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
1-[(2S,5S)-5-(aminomethyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 174081766

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone (CID 107728737) is [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone is CC1CCC(CN)CN1C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The InChIKey is WHOMVGRYFSDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-2-3-10(7-15)8-16(9)14(19)11-4-5-12(17)13(18)6-11/h4-6,9-10,17-18H,2-3,7-8,15H2,1H3.
What are the key properties of [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone has a molecular weight of 264.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107728737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).