[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride

C15H21Cl3N2OS — CID 119435727

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCCC2C(C)N)c(Cl)cc1Cl.Cl
InChIInChI=1S/C15H20Cl2N2OS.ClH/c1-9(18)13-5-3-4-6-19(13)15(20)10-7-14(21-2)12(17)8-11(10)16;/h7-9,13H,3-6,18H2,1-2H3;1H
InChIKeyATUGRHHJTCOBGP-UHFFFAOYSA-N
MW383.77 g/mol
LogP4.48
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119435727) has the molecular formula C15H21Cl3N2OS and a molecular weight of 383.77 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID119435727
Molecular FormulaC15H21Cl3N2OS
Molecular Weight383.77 g/mol
Exact Mass382.04
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCCC2C(C)N)c(Cl)cc1Cl.Cl
InChIInChI=1S/C15H20Cl2N2OS.ClH/c1-9(18)13-5-3-4-6-19(13)15(20)10-7-14(21-2)12(17)8-11(10)16;/h7-9,13H,3-6,18H2,1-2H3;1H
InChIKeyATUGRHHJTCOBGP-UHFFFAOYSA-N
XLogP4.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 119436569
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 63255328
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone
CID 119435609
[2-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66483593
[2-(1-aminoethyl)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119436502
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
N-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 119435206
[2-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 119435592
(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119378938
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119435814

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (CID 119435727) is [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is CSc1cc(C(=O)N2CCCCC2C(C)N)c(Cl)cc1Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is ATUGRHHJTCOBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2OS.ClH/c1-9(18)13-5-3-4-6-19(13)15(20)10-7-14(21-2)12(17)8-11(10)16;/h7-9,13H,3-6,18H2,1-2H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 383.77 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119435727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).