1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine

C13H18BrNO — CID 172647857

IUPAC1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cc(Br)ccc2C)C1
InChIInChI=1S/C13H18BrNO/c1-10-3-4-12(14)7-11(10)8-15-6-5-13(9-15)16-2/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyUMWGIHGDSBAQLJ-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.98
Rot. Bonds3

About 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine

1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine (PubChem CID 172647857) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
PubChem CID172647857
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cc(Br)ccc2C)C1
InChIInChI=1S/C13H18BrNO/c1-10-3-4-12(14)7-11(10)8-15-6-5-13(9-15)16-2/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyUMWGIHGDSBAQLJ-UHFFFAOYSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-bromo-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]morpholine
CID 166094141
4-[4-bromo-2-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]morpholine
CID 166094486
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837
(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647839
1-[(5-bromo-2-methylphenyl)methyl]azetidin-3-amine
CID 131049147
1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine
CID 164653820
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800
(3R)-1-[(3-bromo-5-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647846

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine (CID 172647857) is 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine is COC1CCN(Cc2cc(Br)ccc2C)C1.
What is the InChIKey of 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine?
The InChIKey is UMWGIHGDSBAQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10-3-4-12(14)7-11(10)8-15-6-5-13(9-15)16-2/h3-4,7,13H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine?
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine has a molecular weight of 284.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).