[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride

C21H30ClN3O — CID 47626066

IUPAC[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride
SMILESCc1ccc(CNCc2ccc(N3CCC(CO)CC3)nc2)c(C)c1.Cl
InChIInChI=1S/C21H29N3O.ClH/c1-16-3-5-20(17(2)11-16)14-22-12-19-4-6-21(23-13-19)24-9-7-18(15-25)8-10-24;/h3-6,11,13,18,22,25H,7-10,12,14-15H2,1-2H3;1H
InChIKeyJLIQHRUARKUMCO-UHFFFAOYSA-N
MW375.94 g/mol
LogP3.62
Rot. Bonds6

About [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride

[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride (PubChem CID 47626066) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride
PubChem CID47626066
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride
SMILESCc1ccc(CNCc2ccc(N3CCC(CO)CC3)nc2)c(C)c1.Cl
InChIInChI=1S/C21H29N3O.ClH/c1-16-3-5-20(17(2)11-16)14-22-12-19-4-6-21(23-13-19)24-9-7-18(15-25)8-10-24;/h3-6,11,13,18,22,25H,7-10,12,14-15H2,1-2H3;1H
InChIKeyJLIQHRUARKUMCO-UHFFFAOYSA-N
XLogP3.62
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride?
The IUPAC name of [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride (CID 47626066) is [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride?
The canonical SMILES for [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride is Cc1ccc(CNCc2ccc(N3CCC(CO)CC3)nc2)c(C)c1.Cl.
What is the InChIKey of [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride?
The InChIKey is JLIQHRUARKUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.ClH/c1-16-3-5-20(17(2)11-16)14-22-12-19-4-6-21(23-13-19)24-9-7-18(15-25)8-10-24;/h3-6,11,13,18,22,25H,7-10,12,14-15H2,1-2H3;1H.
What are the key properties of [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride?
[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 47626066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).