4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride

C19H34Cl2N2O3 — CID 90485071

IUPAC4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
SMILESCOc1ccc(CNCCC2(O)CC(C)N(C)CC2C)cc1OC.Cl.Cl
InChIInChI=1S/C19H32N2O3.2ClH/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5;;/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3;2*1H
InChIKeyRRSZGSRYNYOSIH-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.12
Rot. Bonds7

About 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride

4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride (PubChem CID 90485071) has the molecular formula C19H34Cl2N2O3 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
PubChem CID90485071
Molecular FormulaC19H34Cl2N2O3
Molecular Weight409.40 g/mol
Exact Mass408.19
IUPAC Name4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride
SMILESCOc1ccc(CNCCC2(O)CC(C)N(C)CC2C)cc1OC.Cl.Cl
InChIInChI=1S/C19H32N2O3.2ClH/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5;;/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3;2*1H
InChIKeyRRSZGSRYNYOSIH-UHFFFAOYSA-N
XLogP3.12
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride?
The IUPAC name of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride (CID 90485071) is 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride.
What is the SMILES notation for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride?
The canonical SMILES for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride is COc1ccc(CNCCC2(O)CC(C)N(C)CC2C)cc1OC.Cl.Cl.
What is the InChIKey of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride?
The InChIKey is RRSZGSRYNYOSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3.2ClH/c1-14-13-21(3)15(2)11-19(14,22)8-9-20-12-16-6-7-17(23-4)18(10-16)24-5;;/h6-7,10,14-15,20,22H,8-9,11-13H2,1-5H3;2*1H.
What are the key properties of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride?
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride has a molecular weight of 409.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-1,2,5-trimethylpiperidin-4-ol;dihydrochloride is sourced from PubChem (CID 90485071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).