1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine

C13H18BrN3O2 — CID 115558500

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
SMILESCC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C13H18BrN3O2/c1-9-6-16(7-10(2)15-9)8-11-3-4-12(14)13(5-11)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyHWQXSVHMCJBANP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.54
Rot. Bonds3

About 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine

1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine (PubChem CID 115558500) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
PubChem CID115558500
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine
SMILESCC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC(C)N1
InChIInChI=1S/C13H18BrN3O2/c1-9-6-16(7-10(2)15-9)8-11-3-4-12(14)13(5-11)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyHWQXSVHMCJBANP-UHFFFAOYSA-N
XLogP2.54
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 114382202
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine (CID 115558500) is 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine is CC1CN(Cc2ccc(Br)c([N+](=O)[O-])c2)CC(C)N1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine?
The InChIKey is HWQXSVHMCJBANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-6-16(7-10(2)15-9)8-11-3-4-12(14)13(5-11)17(18)19/h3-5,9-10,15H,6-8H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine?
1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine has a molecular weight of 328.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 115558500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).