1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine

C17H25BrN2O — CID 171288124

IUPAC1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-13-2-3-15(16(18)12-13)17(14-4-10-21-11-5-14)20-8-6-19-7-9-20/h2-3,12,14,17,19H,4-11H2,1H3/t17-/m1/s1
InChIKeyYWIFQQCYVNPJNS-QGZVFWFLSA-N
MW353.30 g/mol
LogP3.13
Rot. Bonds3

About 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine

1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171288124) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171288124
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-13-2-3-15(16(18)12-13)17(14-4-10-21-11-5-14)20-8-6-19-7-9-20/h2-3,12,14,17,19H,4-11H2,1H3/t17-/m1/s1
InChIKeyYWIFQQCYVNPJNS-QGZVFWFLSA-N
XLogP3.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-cyclopentyl-(2,4-dimethylphenyl)methyl]piperazine
CID 95475271
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine (CID 171288124) is 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine is Cc1ccc([C@@H](C2CCOCC2)N2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is YWIFQQCYVNPJNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13-2-3-15(16(18)12-13)17(14-4-10-21-11-5-14)20-8-6-19-7-9-20/h2-3,12,14,17,19H,4-11H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 353.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171288124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).