1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine

C19H22BrNO2 — CID 172647805

IUPAC1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Br)c2OCc2ccccc2)C1
InChIInChI=1S/C19H22BrNO2/c1-22-17-10-11-21(13-17)12-16-8-5-9-18(20)19(16)23-14-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3
InChIKeyLTJALXZOOHCTOE-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.25
Rot. Bonds6

About 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine

1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647805) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647805
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Br)c2OCc2ccccc2)C1
InChIInChI=1S/C19H22BrNO2/c1-22-17-10-11-21(13-17)12-16-8-5-9-18(20)19(16)23-14-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3
InChIKeyLTJALXZOOHCTOE-UHFFFAOYSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647772
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921
1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-4-methoxypiperidine
CID 171396283
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3-bromo-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 91799383
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine (CID 172647805) is 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine is COC1CCN(Cc2cccc(Br)c2OCc2ccccc2)C1.
What is the InChIKey of 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is LTJALXZOOHCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-22-17-10-11-21(13-17)12-16-8-5-9-18(20)19(16)23-14-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3.
What are the key properties of 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine?
1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 376.29 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).