3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride

C12H27ClN2O3S — CID 119992515

IUPAC3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C12H26N2O3S.ClH/c1-2-3-11-18(15,16)14-8-5-12(6-9-14)17-10-4-7-13;/h12H,2-11,13H2,1H3;1H
InChIKeyDAASTUNMDGGJPB-UHFFFAOYSA-N
MW314.88 g/mol
LogP1.37
Rot. Bonds8

About 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride

3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride (PubChem CID 119992515) has the molecular formula C12H27ClN2O3S and a molecular weight of 314.88 g/mol. Its IUPAC name is 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride
PubChem CID119992515
Molecular FormulaC12H27ClN2O3S
Molecular Weight314.88 g/mol
Exact Mass314.14
IUPAC Name3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C12H26N2O3S.ClH/c1-2-3-11-18(15,16)14-8-5-12(6-9-14)17-10-4-7-13;/h12H,2-11,13H2,1H3;1H
InChIKeyDAASTUNMDGGJPB-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 51.37
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-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992532
2-[1-(methylsulfonylmethylsulfonyl)piperidin-4-yl]oxyethanamine
CID 82842497
4-(4-propylpiperidin-1-yl)sulfonylbutan-1-amine
CID 62205256
3-(3-methoxypyrrolidin-1-yl)sulfonylpropan-1-amine
CID 103532634
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
4-(4-propan-2-ylpiperidin-1-yl)sulfonylbutan-1-amine
CID 103495198
1-butylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971586
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
3-[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]oxypropan-1-amine
CID 126807255
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride (CID 119992515) is 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride is CCCCS(=O)(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride?
The InChIKey is DAASTUNMDGGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S.ClH/c1-2-3-11-18(15,16)14-8-5-12(6-9-14)17-10-4-7-13;/h12H,2-11,13H2,1H3;1H.
What are the key properties of 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride?
3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylsulfonylpiperidin-4-yl)oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).