1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine

C14H20BrNO — CID 79037784

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
SMILESCOc1ccc(CN2CC(C)C(C)C2)cc1Br
InChIInChI=1S/C14H20BrNO/c1-10-7-16(8-11(10)2)9-12-4-5-14(17-3)13(15)6-12/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQFLKUPRSYNUUEP-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.55
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine

1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine (PubChem CID 79037784) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
PubChem CID79037784
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
SMILESCOc1ccc(CN2CC(C)C(C)C2)cc1Br
InChIInChI=1S/C14H20BrNO/c1-10-7-16(8-11(10)2)9-12-4-5-14(17-3)13(15)6-12/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQFLKUPRSYNUUEP-UHFFFAOYSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
4-[(3-bromo-4-methoxyphenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
CID 102936661
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
CID 112695958
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine (CID 79037784) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine is COc1ccc(CN2CC(C)C(C)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine?
The InChIKey is QFLKUPRSYNUUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-7-16(8-11(10)2)9-12-4-5-14(17-3)13(15)6-12/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine is sourced from PubChem (CID 79037784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).