1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine

C15H22BrNO — CID 112695958

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
SMILESCCCC1CCN(Cc2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C15H22BrNO/c1-3-4-12-7-8-17(10-12)11-13-5-6-15(18-2)14(16)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeyJOIYHCCANGNTRL-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.08
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine (PubChem CID 112695958) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
PubChem CID112695958
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine
SMILESCCCC1CCN(Cc2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C15H22BrNO/c1-3-4-12-7-8-17(10-12)11-13-5-6-15(18-2)14(16)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeyJOIYHCCANGNTRL-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388236
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
CID 82691842
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
CID 64832996

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine (CID 112695958) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine is CCCC1CCN(Cc2ccc(OC)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine?
The InChIKey is JOIYHCCANGNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-4-12-7-8-17(10-12)11-13-5-6-15(18-2)14(16)9-13/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpyrrolidine has a molecular weight of 312.25 g/mol, XLogP of 4.08, 5 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-propylpyrrolidine is sourced from PubChem (CID 112695958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).