1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone

C16H22BrNO2 — CID 83988808

IUPAC1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone
SMILESCC(C)COc1ccc(Br)c(C(=O)CN2CCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12(2)11-20-13-5-6-15(17)14(9-13)16(19)10-18-7-3-4-8-18/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeySHSBXNVMKFQBNX-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone

1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone (PubChem CID 83988808) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone
PubChem CID83988808
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone
SMILESCC(C)COc1ccc(Br)c(C(=O)CN2CCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-12(2)11-20-13-5-6-15(17)14(9-13)16(19)10-18-7-3-4-8-18/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeySHSBXNVMKFQBNX-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 83988773
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
CID 83988263
2-bromo-5-methoxy-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55885642
hydron;1-[4-(2-methylpropoxy)phenyl]-3-piperidin-1-ylpropan-1-one;chloride
CID 644984
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
2-(4-ethylpiperazin-1-yl)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 93192549

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone (CID 83988808) is 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone is CC(C)COc1ccc(Br)c(C(=O)CN2CCCC2)c1.
What is the InChIKey of 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone?
The InChIKey is SHSBXNVMKFQBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-12(2)11-20-13-5-6-15(17)14(9-13)16(19)10-18-7-3-4-8-18/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone?
1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone has a molecular weight of 340.26 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83988808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).