2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine

C15H22BrNO2 — CID 104688104

IUPAC2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine
SMILESCCOc1c(Br)cc(CC2(C)CCCN2)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-4-19-14-12(16)8-11(9-13(14)18-3)10-15(2)6-5-7-17-15/h8-9,17H,4-7,10H2,1-3H3
InChIKeyRVJJAWSWLUYSPT-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.54
Rot. Bonds5

About 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine (PubChem CID 104688104) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine
PubChem CID104688104
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine
SMILESCCOc1c(Br)cc(CC2(C)CCCN2)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-4-19-14-12(16)8-11(9-13(14)18-3)10-15(2)6-5-7-17-15/h8-9,17H,4-7,10H2,1-3H3
InChIKeyRVJJAWSWLUYSPT-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine
CID 113441467
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine
CID 104688037
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866711
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781571
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine
CID 115768773
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 124575827
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040420
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
CID 62094486
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120905977

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine (CID 104688104) is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine is CCOc1c(Br)cc(CC2(C)CCCN2)cc1OC.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine?
The InChIKey is RVJJAWSWLUYSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-19-14-12(16)8-11(9-13(14)18-3)10-15(2)6-5-7-17-15/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine?
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine has a molecular weight of 328.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine is sourced from PubChem (CID 104688104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).