1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid

C17H25BrN2O4 — CID 2879954

IUPAC1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-6-4-5-7-15(14)16;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVBQSLPCBWWQQSR-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.52
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid

1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid (PubChem CID 2879954) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid
PubChem CID2879954
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Name1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23BrN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-6-4-5-7-15(14)16;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVBQSLPCBWWQQSR-UHFFFAOYSA-N
XLogP2.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid 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-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid (CID 2879954) is 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid is CCC(C)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid?
The InChIKey is VBQSLPCBWWQQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2.C2H2O4/c1-3-13(2)18-10-8-17(9-11-18)12-14-6-4-5-7-15(14)16;3-1(4)2(5)6/h4-7,13H,3,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid?
1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid has a molecular weight of 401.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-butan-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 2879954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).