4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride

C21H31Cl2N3S — CID 10224460

IUPAC4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
SMILESCc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H29N3S.2ClH/c1-17-5-3-6-21(18(17)2)24-14-12-23(13-15-24)11-4-16-25-20-9-7-19(22)8-10-20;;/h3,5-10H,4,11-16,22H2,1-2H3;2*1H
InChIKeyDICHTQIYMPVTGJ-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.03
Rot. Bonds6

About 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride (PubChem CID 10224460) has the molecular formula C21H31Cl2N3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
PubChem CID10224460
Molecular FormulaC21H31Cl2N3S
Molecular Weight428.47 g/mol
Exact Mass427.16
IUPAC Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
SMILESCc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1C.Cl.Cl
InChIInChI=1S/C21H29N3S.2ClH/c1-17-5-3-6-21(18(17)2)24-14-12-23(13-15-24)11-4-16-25-20-9-7-19(22)8-10-20;;/h3,5-10H,4,11-16,22H2,1-2H3;2*1H
InChIKeyDICHTQIYMPVTGJ-UHFFFAOYSA-N
XLogP5.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine
CID 19372992
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
CID 2992853
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride?
The IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride (CID 10224460) is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride?
The canonical SMILES for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride is Cc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1C.Cl.Cl.
What is the InChIKey of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride?
The InChIKey is DICHTQIYMPVTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S.2ClH/c1-17-5-3-6-21(18(17)2)24-14-12-23(13-15-24)11-4-16-25-20-9-7-19(22)8-10-20;;/h3,5-10H,4,11-16,22H2,1-2H3;2*1H.
What are the key properties of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride?
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride has a molecular weight of 428.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride is sourced from PubChem (CID 10224460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).