1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine

C17H26BrNO — CID 69361946

IUPAC1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine
SMILESCC1CCN([C@@H](COc2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C17H26BrNO/c1-13(2)17(19-10-8-14(3)9-11-19)12-20-16-6-4-15(18)5-7-16/h4-7,13-14,17H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyXYXWZKXKIHMPEB-KRWDZBQOSA-N
MW340.31 g/mol
LogP4.58
Rot. Bonds5

About 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine

1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine (PubChem CID 69361946) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine
PubChem CID69361946
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine
SMILESCC1CCN([C@@H](COc2ccc(Br)cc2)C(C)C)CC1
InChIInChI=1S/C17H26BrNO/c1-13(2)17(19-10-8-14(3)9-11-19)12-20-16-6-4-15(18)5-7-16/h4-7,13-14,17H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyXYXWZKXKIHMPEB-KRWDZBQOSA-N
XLogP4.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine?
The IUPAC name of 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine (CID 69361946) is 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine?
The canonical SMILES for 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine is CC1CCN([C@@H](COc2ccc(Br)cc2)C(C)C)CC1.
What is the InChIKey of 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine?
The InChIKey is XYXWZKXKIHMPEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-13(2)17(19-10-8-14(3)9-11-19)12-20-16-6-4-15(18)5-7-16/h4-7,13-14,17H,8-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine?
1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine has a molecular weight of 340.31 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine is sourced from PubChem (CID 69361946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).