3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride

C15H23Cl3N2O3S — CID 119992532

IUPAC3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C15H22Cl2N2O3S.ClH/c16-13-8-12(9-14(17)10-13)11-23(20,21)19-5-2-15(3-6-19)22-7-1-4-18;/h8-10,15H,1-7,11,18H2;1H
InChIKeyJAXXTWDXJJAQQK-UHFFFAOYSA-N
MW417.79 g/mol
LogP3.07
Rot. Bonds7

About 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992532) has the molecular formula C15H23Cl3N2O3S and a molecular weight of 417.79 g/mol. Its IUPAC name is 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992532
Molecular FormulaC15H23Cl3N2O3S
Molecular Weight417.79 g/mol
Exact Mass416.05
IUPAC Name3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C15H22Cl2N2O3S.ClH/c16-13-8-12(9-14(17)10-13)11-23(20,21)19-5-2-15(3-6-19)22-7-1-4-18;/h8-10,15H,1-7,11,18H2;1H
InChIKeyJAXXTWDXJJAQQK-UHFFFAOYSA-N
XLogP3.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 126807255
(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
CID 167960398
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride
CID 119992515
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119974717
3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992772
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 119992787
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992532) is 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is JAXXTWDXJJAQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O3S.ClH/c16-13-8-12(9-14(17)10-13)11-23(20,21)19-5-2-15(3-6-19)22-7-1-4-18;/h8-10,15H,1-7,11,18H2;1H.
What are the key properties of 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 417.79 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).