4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline

C13H19BrN4O2 — CID 63898789

IUPAC4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
SMILESCN1CCN(C)C(CNc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19BrN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-4-3-10(14)7-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyMCNIEKTVNZHQMS-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline

4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline (PubChem CID 63898789) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
PubChem CID63898789
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
SMILESCN1CCN(C)C(CNc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H19BrN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-4-3-10(14)7-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyMCNIEKTVNZHQMS-UHFFFAOYSA-N
XLogP2.02
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 143829940
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
CID 63898073

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline (CID 63898789) is 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline is CN1CCN(C)C(CNc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline?
The InChIKey is MCNIEKTVNZHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-16-5-6-17(2)11(9-16)8-15-12-4-3-10(14)7-13(12)18(19)20/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline?
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline has a molecular weight of 343.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 63898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).