1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride

C17H29Cl3N2 — CID 171309408

IUPAC1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(C)cccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27ClN2.2ClH/c1-3-4-5-9-16(20-12-10-19-11-13-20)17-14(2)7-6-8-15(17)18;;/h6-8,16,19H,3-5,9-13H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyZGAOMJHNICFWHN-SQKCAUCHSA-N
MW367.79 g/mol
LogP5.02
Rot. Bonds6

About 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171309408) has the molecular formula C17H29Cl3N2 and a molecular weight of 367.79 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
PubChem CID171309408
Molecular FormulaC17H29Cl3N2
Molecular Weight367.79 g/mol
Exact Mass366.14
IUPAC Name1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(C)cccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H27ClN2.2ClH/c1-3-4-5-9-16(20-12-10-19-11-13-20)17-14(2)7-6-8-15(17)18;;/h6-8,16,19H,3-5,9-13H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyZGAOMJHNICFWHN-SQKCAUCHSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.79
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]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

1-[(1R)-1-(2-chloro-6-methylphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171172193
1-[(1S)-1-(2-chloro-6-methylphenyl)-3-fluoropropyl]piperazine
CID 171166861
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076
1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309330
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
1-[(1S)-1-(2-bromo-6-fluorophenyl)hexyl]piperazine
CID 171163874
1-[(1S)-1-(2,6-difluorophenyl)pentyl]piperazine;dihydrochloride
CID 171309043
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride (CID 171309408) is 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1c(C)cccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is ZGAOMJHNICFWHN-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H27ClN2.2ClH/c1-3-4-5-9-16(20-12-10-19-11-13-20)17-14(2)7-6-8-15(17)18;;/h6-8,16,19H,3-5,9-13H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 367.79 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).