1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride

C16H28Cl2N2 — CID 171282259

IUPAC1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccc(C)cc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-5-16(18-10-8-17-9-11-18)15-7-6-13(2)12-14(15)3;;/h6-7,12,16-17H,4-5,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyQMBAVYHPLZGCRQ-SQKCAUCHSA-N
MW319.32 g/mol
LogP3.89
Rot. Bonds4

About 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride

1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride (PubChem CID 171282259) has the molecular formula C16H28Cl2N2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
PubChem CID171282259
Molecular FormulaC16H28Cl2N2
Molecular Weight319.32 g/mol
Exact Mass318.16
IUPAC Name1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@@H](c1ccc(C)cc1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2.2ClH/c1-4-5-16(18-10-8-17-9-11-18)15-7-6-13(2)12-14(15)3;;/h6-7,12,16-17H,4-5,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyQMBAVYHPLZGCRQ-SQKCAUCHSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95459507
1-[(1S)-1-(2-bromo-4-methylphenyl)butyl]piperazine
CID 171275500
(2S)-2-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183158
1-[(1R)-1-(2,4-dimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171294885
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887
1-[(1S)-1-(4-methoxy-2-methylphenyl)pentyl]piperazine;dihydrochloride
CID 171309604
1-[(1S)-1-(2,4-dichlorophenyl)butyl]piperazine;dihydrochloride
CID 171281865
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride (CID 171282259) is 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride is CCC[C@@H](c1ccc(C)cc1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride?
The InChIKey is QMBAVYHPLZGCRQ-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H26N2.2ClH/c1-4-5-16(18-10-8-17-9-11-18)15-7-6-13(2)12-14(15)3;;/h6-7,12,16-17H,4-5,8-11H2,1-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride has a molecular weight of 319.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).