1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one

C14H19BrN2O — CID 113079456

IUPAC1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C)cc2Br)CC1
InChIInChI=1S/C14H19BrN2O/c1-3-14(18)17-8-6-16(7-9-17)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYWHLZKSQRRJEQX-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.82
Rot. Bonds2

About 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one

1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 113079456) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID113079456
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(C)cc2Br)CC1
InChIInChI=1S/C14H19BrN2O/c1-3-14(18)17-8-6-16(7-9-17)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyYWHLZKSQRRJEQX-UHFFFAOYSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one
CID 113079460
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113079474
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079484
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-[4-(4-fluoro-2-phosphanylphenyl)piperazin-1-yl]propan-1-one
CID 143517181
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
(4-bromo-3-methylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484693
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one (CID 113079456) is 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(C)cc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YWHLZKSQRRJEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-3-14(18)17-8-6-16(7-9-17)13-5-4-11(2)10-12(13)15/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one?
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 113079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).