1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine

C14H22BrN3 — CID 171305224

IUPAC1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(Br)nc1)N1CCNCC1
InChIInChI=1S/C14H22BrN3/c1-3-11(2)14(18-8-6-16-7-9-18)12-4-5-13(15)17-10-12/h4-5,10-11,14,16H,3,6-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyRQPVRCKZYUFDQX-IAXJKZSUSA-N
MW312.25 g/mol
LogP2.84
Rot. Bonds4

About 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine

1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine (PubChem CID 171305224) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine
PubChem CID171305224
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(Br)nc1)N1CCNCC1
InChIInChI=1S/C14H22BrN3/c1-3-11(2)14(18-8-6-16-7-9-18)12-4-5-13(15)17-10-12/h4-5,10-11,14,16H,3,6-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyRQPVRCKZYUFDQX-IAXJKZSUSA-N
XLogP2.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.84
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-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1R)-1-(5-bromo-2-pyridinyl)-2-methylbutyl]piperazine
CID 171304454
1-[(1R)-1-(6-bromo-3-pyridinyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310842
1-[(1R)-1-(5-bromo-2-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304455
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
CID 171304812
1-[(1S)-1-(6-bromo-3-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171308984
1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171304266
1-[(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171288986
1-[(1R)-1-(furan-3-yl)-2-methylbutyl]piperazine
CID 171304796
1-[(1R)-2-methyl-1-naphthalen-2-ylbutyl]piperazine
CID 171304370

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine (CID 171305224) is 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine is CCC(C)[C@@H](c1ccc(Br)nc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine?
The InChIKey is RQPVRCKZYUFDQX-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-3-11(2)14(18-8-6-16-7-9-18)12-4-5-13(15)17-10-12/h4-5,10-11,14,16H,3,6-9H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine?
1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine has a molecular weight of 312.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-3-pyridinyl)-2-methylbutyl]piperazine is sourced from PubChem (CID 171305224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).