(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

C14H20N2O3 — CID 107728705

IUPAC(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H20N2O3/c1-15-8-10-3-2-6-16(9-10)14(19)11-4-5-12(17)13(18)7-11/h4-5,7,10,15,17-18H,2-3,6,8-9H2,1H3
InChIKeyMRLBECLOHNMITJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.17
Rot. Bonds3

About (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 107728705) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID107728705
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H20N2O3/c1-15-8-10-3-2-6-16(9-10)14(19)11-4-5-12(17)13(18)7-11/h4-5,7,10,15,17-18H,2-3,6,8-9H2,1H3
InChIKeyMRLBECLOHNMITJ-UHFFFAOYSA-N
XLogP1.17
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.17
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

(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106753585
1,3-dihydro-2-benzofuran-5-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397791
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
2-fluoro-4-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119399044
2-fluoro-4-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 124594714
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395286
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 107728705) is (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is MRLBECLOHNMITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15-8-10-3-2-6-16(9-10)14(19)11-4-5-12(17)13(18)7-11/h4-5,7,10,15,17-18H,2-3,6,8-9H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 264.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).