3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one

C12H19BrN2O — CID 114761559

IUPAC3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one
SMILESCC(C)CNCCCn1cccc(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-10(2)9-14-6-4-8-15-7-3-5-11(13)12(15)16/h3,5,7,10,14H,4,6,8-9H2,1-2H3
InChIKeyCXXKGUKZUKMSCW-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.25
Rot. Bonds6

About 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one

3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one (PubChem CID 114761559) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one
PubChem CID114761559
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one
SMILESCC(C)CNCCCn1cccc(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-10(2)9-14-6-4-8-15-7-3-5-11(13)12(15)16/h3,5,7,10,14H,4,6,8-9H2,1-2H3
InChIKeyCXXKGUKZUKMSCW-UHFFFAOYSA-N
XLogP2.25
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one (CID 114761559) is 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one is CC(C)CNCCCn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one?
The InChIKey is CXXKGUKZUKMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-10(2)9-14-6-4-8-15-7-3-5-11(13)12(15)16/h3,5,7,10,14H,4,6,8-9H2,1-2H3.
What are the key properties of 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one?
3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one has a molecular weight of 287.20 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-(2-methylpropylamino)propyl]pyridin-2-one is sourced from PubChem (CID 114761559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).