1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride

C14H23Cl4N3 — CID 171305239

IUPAC1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(Cl)nc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21Cl2N3.2ClH/c1-3-10(2)13(19-8-6-17-7-9-19)11-4-5-12(15)18-14(11)16;;/h4-5,10,13,17H,3,6-9H2,1-2H3;2*1H/t10?,13-;;/m0../s1
InChIKeyJAASCZBOOXVYPB-JQRWPJOOSA-N
MW375.17 g/mol
LogP4.22
Rot. Bonds4

About 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171305239) has the molecular formula C14H23Cl4N3 and a molecular weight of 375.17 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171305239
Molecular FormulaC14H23Cl4N3
Molecular Weight375.17 g/mol
Exact Mass373.06
IUPAC Name1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@@H](c1ccc(Cl)nc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21Cl2N3.2ClH/c1-3-10(2)13(19-8-6-17-7-9-19)11-4-5-12(15)18-14(11)16;;/h4-5,10,13,17H,3,6-9H2,1-2H3;2*1H/t10?,13-;;/m0../s1
InChIKeyJAASCZBOOXVYPB-JQRWPJOOSA-N
XLogP4.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2,6-dichloro-3-pyridinyl)ethyl]piperazine
CID 131439638
1-[(1S)-1-(2,6-dichloro-3-pyridinyl)ethyl]piperazine
CID 131381916
1-[(1R)-1-(2,6-dichloro-3-pyridinyl)butyl]piperazine;dihydrochloride
CID 171289236
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
CID 171305248
1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310090
1-[(1R)-1-(2-fluoro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304461
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
1-[(R)-cyclopropyl-(2,6-dichloro-3-pyridinyl)methyl]piperazine;dihydrochloride
CID 171289222
2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305294

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171305239) is 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@@H](c1ccc(Cl)nc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is JAASCZBOOXVYPB-JQRWPJOOSA-N. The full InChI is InChI=1S/C14H21Cl2N3.2ClH/c1-3-10(2)13(19-8-6-17-7-9-19)11-4-5-12(15)18-14(11)16;;/h4-5,10,13,17H,3,6-9H2,1-2H3;2*1H/t10?,13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 375.17 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-dichloro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171305239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).