N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride

C15H21Cl3N2O2S — CID 154864755

IUPACN-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
SMILESCCS(=O)(=O)CCCNCc1ccc(Cl)c2cccnc12.Cl.Cl
InChIInChI=1S/C15H19ClN2O2S.2ClH/c1-2-21(19,20)10-4-8-17-11-12-6-7-14(16)13-5-3-9-18-15(12)13;;/h3,5-7,9,17H,2,4,8,10-11H2,1H3;2*1H
InChIKeyUMOVRCVEHSSOIX-UHFFFAOYSA-N
MW399.77 g/mol
LogP3.65
Rot. Bonds7

About N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride

N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride (PubChem CID 154864755) has the molecular formula C15H21Cl3N2O2S and a molecular weight of 399.77 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
PubChem CID154864755
Molecular FormulaC15H21Cl3N2O2S
Molecular Weight399.77 g/mol
Exact Mass398.04
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
SMILESCCS(=O)(=O)CCCNCc1ccc(Cl)c2cccnc12.Cl.Cl
InChIInChI=1S/C15H19ClN2O2S.2ClH/c1-2-21(19,20)10-4-8-17-11-12-6-7-14(16)13-5-3-9-18-15(12)13;;/h3,5-7,9,17H,2,4,8,10-11H2,1H3;2*1H
InChIKeyUMOVRCVEHSSOIX-UHFFFAOYSA-N
XLogP3.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.65
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

N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 71969737
N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115697579
N-[(5-chloroquinolin-8-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 115697270
5-chloro-N-(2-ethylsulfonylethyl)quinolin-8-amine
CID 116783967
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844
N-[(5-chloroquinolin-8-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702813
2-[(5-chloroquinolin-8-yl)methylamino]-N-ethylacetamide
CID 112699417
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
CID 112617841
1-(5-chloroquinolin-8-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 115697462
N-[(5-chloroquinolin-8-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 115697482
N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
CID 115697403
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride (CID 154864755) is N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride is CCS(=O)(=O)CCCNCc1ccc(Cl)c2cccnc12.Cl.Cl.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride?
The InChIKey is UMOVRCVEHSSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S.2ClH/c1-2-21(19,20)10-4-8-17-11-12-6-7-14(16)13-5-3-9-18-15(12)13;;/h3,5-7,9,17H,2,4,8,10-11H2,1H3;2*1H.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride?
N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride has a molecular weight of 399.77 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 154864755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).