1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride

C14H22BrCl2N3 — CID 171276271

IUPAC1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESBrc1ccc(C(C2CCC2)N2CCNCC2)nc1.Cl.Cl
InChIInChI=1S/C14H20BrN3.2ClH/c15-12-4-5-13(17-10-12)14(11-2-1-3-11)18-8-6-16-7-9-18;;/h4-5,10-11,14,16H,1-3,6-9H2;2*1H
InChIKeyJWKWVZYGFBRHDJ-UHFFFAOYSA-N
MW383.16 g/mol
LogP3.43
Rot. Bonds3

About 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride

1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride (PubChem CID 171276271) has the molecular formula C14H22BrCl2N3 and a molecular weight of 383.16 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
PubChem CID171276271
Molecular FormulaC14H22BrCl2N3
Molecular Weight383.16 g/mol
Exact Mass381.04
IUPAC Name1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESBrc1ccc(C(C2CCC2)N2CCNCC2)nc1.Cl.Cl
InChIInChI=1S/C14H20BrN3.2ClH/c15-12-4-5-13(17-10-12)14(11-2-1-3-11)18-8-6-16-7-9-18;;/h4-5,10-11,14,16H,1-3,6-9H2;2*1H
InChIKeyJWKWVZYGFBRHDJ-UHFFFAOYSA-N
XLogP3.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine
CID 171276278
1-[(S)-(6-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171276415
1-[(1R)-1-(5-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171288884
1-[(1S)-1-(5-bromo-2-pyridinyl)-2-fluoroethyl]piperazine
CID 131260384
1-[(1R)-1-(5-bromo-2-pyridinyl)prop-2-enyl]piperazine
CID 131444524
1-[(1S)-1-(5-bromo-2-pyridinyl)propyl]piperazine
CID 131317744
1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
1-[(S)-(5-bromo-3-pyridinyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171272910
1-[(S)-cyclopentyl-(3,4-dibromophenyl)methyl]piperazine;dihydrochloride
CID 171283648
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]quinoline;dihydrochloride
CID 171297216
1-[(1R)-1-(5-bromo-2-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304455
1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171275113

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride (CID 171276271) is 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride is Brc1ccc(C(C2CCC2)N2CCNCC2)nc1.Cl.Cl.
What is the InChIKey of 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride?
The InChIKey is JWKWVZYGFBRHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3.2ClH/c15-12-4-5-13(17-10-12)14(11-2-1-3-11)18-8-6-16-7-9-18;;/h4-5,10-11,14,16H,1-3,6-9H2;2*1H.
What are the key properties of 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride?
1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride has a molecular weight of 383.16 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).