(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride

C18H28Cl3N3S — CID 68977842

IUPAC(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
SMILESCNC[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H27Cl2N3S.ClH/c1-21-11-15(14-2-3-17(19)18(20)10-14)4-5-22-12-16(13-22)23-6-8-24-9-7-23;/h2-3,10,15-16,21H,4-9,11-13H2,1H3;1H/t15-;/m1./s1
InChIKeyQBJMHBDZUMPJJX-XFULWGLBSA-N
MW424.87 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride

(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride (PubChem CID 68977842) has the molecular formula C18H28Cl3N3S and a molecular weight of 424.87 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
PubChem CID68977842
Molecular FormulaC18H28Cl3N3S
Molecular Weight424.87 g/mol
Exact Mass423.11
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
SMILESCNC[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H27Cl2N3S.ClH/c1-21-11-15(14-2-3-17(19)18(20)10-14)4-5-22-12-16(13-22)23-6-8-24-9-7-23;/h2-3,10,15-16,21H,4-9,11-13H2,1H3;1H/t15-;/m1./s1
InChIKeyQBJMHBDZUMPJJX-XFULWGLBSA-N
XLogP3.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;dihydrochloride
CID 69031015
1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
CID 11349677
7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 11410666
acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 69032761
2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 70197029
1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride
CID 68978228
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 20794252
(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine
CID 70988296
(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine
CID 70160361
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 154458634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride (CID 68977842) is (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride is CNC[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride?
The InChIKey is QBJMHBDZUMPJJX-XFULWGLBSA-N. The full InChI is InChI=1S/C18H27Cl2N3S.ClH/c1-21-11-15(14-2-3-17(19)18(20)10-14)4-5-22-12-16(13-22)23-6-8-24-9-7-23;/h2-3,10,15-16,21H,4-9,11-13H2,1H3;1H/t15-;/m1./s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride?
(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride has a molecular weight of 424.87 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 68977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).