1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride

C14H24BrCl2N3 — CID 171289092

IUPAC1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1ccnc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22BrN3.2ClH/c1-11(2)9-13(18-7-5-16-6-8-18)12-3-4-17-14(15)10-12;;/h3-4,10-11,13,16H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyGSMSTURKMOXONS-FFXKMJQXSA-N
MW385.18 g/mol
LogP3.68
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171289092) has the molecular formula C14H24BrCl2N3 and a molecular weight of 385.18 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171289092
Molecular FormulaC14H24BrCl2N3
Molecular Weight385.18 g/mol
Exact Mass383.05
IUPAC Name1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1ccnc(Br)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H22BrN3.2ClH/c1-11(2)9-13(18-7-5-16-6-8-18)12-3-4-17-14(15)10-12;;/h3-4,10-11,13,16H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyGSMSTURKMOXONS-FFXKMJQXSA-N
XLogP3.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.68
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-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[(1R)-1-(3-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286241
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
CID 171278297
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(R)-(2-bromo-4-pyridinyl)-cyclopropylmethyl]piperazine
CID 171289073
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171289092) is 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@H](c1ccnc(Br)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is GSMSTURKMOXONS-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H22BrN3.2ClH/c1-11(2)9-13(18-7-5-16-6-8-18)12-3-4-17-14(15)10-12;;/h3-4,10-11,13,16H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 385.18 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-pyridinyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).