(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine

C21H26BrNO — CID 86322185

IUPAC(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C21H26BrNO/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyTZHGLZPBELTASV-MRXNPFEDSA-N
MW388.35 g/mol
LogP5.15
Rot. Bonds5

About (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine

(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine (PubChem CID 86322185) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
PubChem CID86322185
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC Name(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C21H26BrNO/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyTZHGLZPBELTASV-MRXNPFEDSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
(3R)-3-[(2-bromo-4-phenylphenoxy)methyl]piperidine
CID 86322131
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(2R)-2-[2-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperidine
CID 86320218
3-bromo-4-(piperidin-3-ylmethoxy)benzamide
CID 82801075
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3R)-3-[(1-bromonaphthalen-2-yl)oxymethyl]piperidine
CID 26190840
3-[(2-methylphenoxy)methyl]piperidine
CID 18524094
(3S)-3-(phenoxymethyl)piperidine
CID 26190643

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine?
The IUPAC name of (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine (CID 86322185) is (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine.
What is the SMILES notation for (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine?
The canonical SMILES for (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine is CC(C)(c1ccccc1)c1ccc(OC[C@@H]2CCCNC2)c(Br)c1.
What is the InChIKey of (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine?
The InChIKey is TZHGLZPBELTASV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26BrNO/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine?
(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine has a molecular weight of 388.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine is sourced from PubChem (CID 86322185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).