1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one

C14H18BrNO — CID 54882483

IUPAC1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCCN1C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-9-16(10)11(2)14(17)12-5-7-13(15)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyCWTMYUMWKDJQHP-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.50
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one

1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 54882483) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one
PubChem CID54882483
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCCN1C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO/c1-10-4-3-9-16(10)11(2)14(17)12-5-7-13(15)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyCWTMYUMWKDJQHP-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one (CID 54882483) is 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one is CC1CCCN1C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is CWTMYUMWKDJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-4-3-9-16(10)11(2)14(17)12-5-7-13(15)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one?
1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 296.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 54882483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).