1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine

C18H20BrN3O2 — CID 1358710

IUPAC1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O2/c19-17-6-3-4-15(12-17)13-20-8-10-21(11-9-20)14-16-5-1-2-7-18(16)22(23)24/h1-7,12H,8-11,13-14H2
InChIKeyWBEOHSVATCZVGV-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.68
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine

1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 1358710) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID1358710
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O2/c19-17-6-3-4-15(12-17)13-20-8-10-21(11-9-20)14-16-5-1-2-7-18(16)22(23)24/h1-7,12H,8-11,13-14H2
InChIKeyWBEOHSVATCZVGV-UHFFFAOYSA-N
XLogP3.68
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063144
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine (CID 1358710) is 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is WBEOHSVATCZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-17-6-3-4-15(12-17)13-20-8-10-21(11-9-20)14-16-5-1-2-7-18(16)22(23)24/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 390.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).