1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine

C13H18BrNO2 — CID 172647740

IUPAC1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOc1ccc(CN2CCC(OC)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-16-11-4-3-10(13(14)7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyLTVAAUNGHJDIFD-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine

1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647740) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647740
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
SMILESCOc1ccc(CN2CCC(OC)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-16-11-4-3-10(13(14)7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyLTVAAUNGHJDIFD-UHFFFAOYSA-N
XLogP2.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
3-[4-methoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537537
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
(3S)-1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647772
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine (CID 172647740) is 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine is COc1ccc(CN2CCC(OC)C2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is LTVAAUNGHJDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-11-4-3-10(13(14)7-11)8-15-6-5-12(9-15)17-2/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine?
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 300.20 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).