1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one

C15H21BrN2O — CID 103575954

IUPAC1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one
SMILESCC(CC(=O)N1CC(C)C(N)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-10(12-3-5-13(16)6-4-12)7-15(19)18-8-11(2)14(17)9-18/h3-6,10-11,14H,7-9,17H2,1-2H3
InChIKeyABFYMCQPHRQKNI-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one

1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one (PubChem CID 103575954) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one
PubChem CID103575954
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one
SMILESCC(CC(=O)N1CC(C)C(N)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-10(12-3-5-13(16)6-4-12)7-15(19)18-8-11(2)14(17)9-18/h3-6,10-11,14H,7-9,17H2,1-2H3
InChIKeyABFYMCQPHRQKNI-UHFFFAOYSA-N
XLogP2.75
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one?
The IUPAC name of 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one (CID 103575954) is 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one?
The canonical SMILES for 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one is CC(CC(=O)N1CC(C)C(N)C1)c1ccc(Br)cc1.
What is the InChIKey of 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one?
The InChIKey is ABFYMCQPHRQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10(12-3-5-13(16)6-4-12)7-15(19)18-8-11(2)14(17)9-18/h3-6,10-11,14H,7-9,17H2,1-2H3.
What are the key properties of 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one?
1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one has a molecular weight of 325.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylpyrrolidin-1-yl)-3-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 103575954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).