1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol

C15H24BrN3O — CID 103349981

IUPAC1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C15H24BrN3O/c1-15(2,20)11-19-5-3-18(4-6-19)10-12-7-13(16)9-14(17)8-12/h7-9,20H,3-6,10-11,17H2,1-2H3
InChIKeyCBGDIPVHCAGZCA-UHFFFAOYSA-N
MW342.28 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol

1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 103349981) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID103349981
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C15H24BrN3O/c1-15(2,20)11-19-5-3-18(4-6-19)10-12-7-13(16)9-14(17)8-12/h7-9,20H,3-6,10-11,17H2,1-2H3
InChIKeyCBGDIPVHCAGZCA-UHFFFAOYSA-N
XLogP1.92
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol 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 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol (CID 103349981) is 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(Cc2cc(N)cc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is CBGDIPVHCAGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-15(2,20)11-19-5-3-18(4-6-19)10-12-7-13(16)9-14(17)8-12/h7-9,20H,3-6,10-11,17H2,1-2H3.
What are the key properties of 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 342.28 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 103349981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).