1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid

C16H23BrN2O4 — CID 2878966

IUPAC1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
SMILESCC(C)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrN2.C2H2O4/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(15)10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBBQQJHGMVLVBNP-UHFFFAOYSA-N
MW387.27 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid

1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid (PubChem CID 2878966) has the molecular formula C16H23BrN2O4 and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
PubChem CID2878966
Molecular FormulaC16H23BrN2O4
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
SMILESCC(C)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrN2.C2H2O4/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(15)10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBBQQJHGMVLVBNP-UHFFFAOYSA-N
XLogP2.13
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid (CID 2878966) is 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid is CC(C)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid?
The InChIKey is BBQQJHGMVLVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2.C2H2O4/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(15)10-13;3-1(4)2(5)6/h3-5,10,12H,6-9,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid?
1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid has a molecular weight of 387.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 2878966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).