1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine

C15H22BrN3O — CID 171276278

IUPAC1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine
SMILESBrc1ccc(C(C2CCOCC2)N2CCNCC2)nc1
InChIInChI=1S/C15H22BrN3O/c16-13-1-2-14(18-11-13)15(12-3-9-20-10-4-12)19-7-5-17-6-8-19/h1-2,11-12,15,17H,3-10H2
InChIKeyFEGMYMGUWLZRSW-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.22
Rot. Bonds3

About 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171276278) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171276278
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine
SMILESBrc1ccc(C(C2CCOCC2)N2CCNCC2)nc1
InChIInChI=1S/C15H22BrN3O/c16-13-1-2-14(18-11-13)15(12-3-9-20-10-4-12)19-7-5-17-6-8-19/h1-2,11-12,15,17H,3-10H2
InChIKeyFEGMYMGUWLZRSW-UHFFFAOYSA-N
XLogP2.22
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-bromo-2-pyridinyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171276271
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
1-[(S)-(6-methyl-2-pyridinyl)-(oxan-4-yl)methyl]piperazine
CID 171280802
(R)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247446
(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240730
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
1-[(R)-(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171289486
1-[(1S)-1-(5-bromo-2-pyridinyl)-2-fluoroethyl]piperazine
CID 131260384
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
1-[(R)-(3-bromo-5-fluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171289452
1-[(1R)-1-(5-bromo-2-pyridinyl)prop-2-enyl]piperazine
CID 131444524

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine (CID 171276278) is 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine is Brc1ccc(C(C2CCOCC2)N2CCNCC2)nc1.
What is the InChIKey of 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is FEGMYMGUWLZRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c16-13-1-2-14(18-11-13)15(12-3-9-20-10-4-12)19-7-5-17-6-8-19/h1-2,11-12,15,17H,3-10H2.
What are the key properties of 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 340.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171276278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).