3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride

C20H25BrClNO — CID 53409587

IUPAC3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CCNC2)c(Br)c1.Cl
InChIInChI=1S/C20H24BrNO.ClH/c1-20(2,16-6-4-3-5-7-16)17-8-9-19(18(21)12-17)23-14-15-10-11-22-13-15;/h3-9,12,15,22H,10-11,13-14H2,1-2H3;1H
InChIKeyBKUZSABDHFUIME-UHFFFAOYSA-N
MW410.78 g/mol
LogP5.19
Rot. Bonds5

About 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride

3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride (PubChem CID 53409587) has the molecular formula C20H25BrClNO and a molecular weight of 410.78 g/mol. Its IUPAC name is 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
PubChem CID53409587
Molecular FormulaC20H25BrClNO
Molecular Weight410.78 g/mol
Exact Mass409.08
IUPAC Name3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CCNC2)c(Br)c1.Cl
InChIInChI=1S/C20H24BrNO.ClH/c1-20(2,16-6-4-3-5-7-16)17-8-9-19(18(21)12-17)23-14-15-10-11-22-13-15;/h3-9,12,15,22H,10-11,13-14H2,1-2H3;1H
InChIKeyBKUZSABDHFUIME-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
CID 86322185
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
(3R)-3-[(2-bromo-4-phenylphenoxy)methyl]piperidine
CID 86322131
3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
CID 56829708
(2R)-2-[2-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperidine
CID 86320218
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride (CID 53409587) is 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride is CC(C)(c1ccccc1)c1ccc(OCC2CCNC2)c(Br)c1.Cl.
What is the InChIKey of 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
The InChIKey is BKUZSABDHFUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO.ClH/c1-20(2,16-6-4-3-5-7-16)17-8-9-19(18(21)12-17)23-14-15-10-11-22-13-15;/h3-9,12,15,22H,10-11,13-14H2,1-2H3;1H.
What are the key properties of 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride?
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride has a molecular weight of 410.78 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 53409587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).