(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine

C16H24BrNO — CID 86322062

IUPAC(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
SMILESCC[C@H](C)c1ccc(OC[C@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-3-12(2)14-6-7-16(15(17)9-14)19-11-13-5-4-8-18-10-13/h6-7,9,12-13,18H,3-5,8,10-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLCKSSPAHIALMDM-STQMWFEESA-N
MW326.28 g/mol
LogP4.34
Rot. Bonds5

About (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine

(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine (PubChem CID 86322062) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
PubChem CID86322062
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
SMILESCC[C@H](C)c1ccc(OC[C@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-3-12(2)14-6-7-16(15(17)9-14)19-11-13-5-4-8-18-10-13/h6-7,9,12-13,18H,3-5,8,10-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyLCKSSPAHIALMDM-STQMWFEESA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
(3R)-3-[[4-[(2R)-butan-2-yl]phenoxy]methyl]piperidine
CID 26190819
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
CID 28750110
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692
(3R)-3-[(2-bromo-4-phenylphenoxy)methyl]piperidine
CID 86322131
(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
CID 86322185
(3R)-3-[(4-bromo-2-ethylphenoxy)methyl]piperidine
CID 86321965
3-bromo-4-(piperidin-3-ylmethoxy)benzamide
CID 82801075
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine?
The IUPAC name of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine (CID 86322062) is (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine.
What is the SMILES notation for (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine?
The canonical SMILES for (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine is CC[C@H](C)c1ccc(OC[C@H]2CCCNC2)c(Br)c1.
What is the InChIKey of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine?
The InChIKey is LCKSSPAHIALMDM-STQMWFEESA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-12(2)14-6-7-16(15(17)9-14)19-11-13-5-4-8-18-10-13/h6-7,9,12-13,18H,3-5,8,10-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine?
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine has a molecular weight of 326.28 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine is sourced from PubChem (CID 86322062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).