3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine

C12H18BrN5O2 — CID 103877894

IUPAC3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
SMILESCN1CCN(CCNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18BrN5O2/c1-16-4-6-17(7-5-16)3-2-15-12-10(13)8-14-9-11(12)18(19)20/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyDZXJPSLRFBOXJY-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.41
Rot. Bonds5

About 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine

3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine (PubChem CID 103877894) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
PubChem CID103877894
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
SMILESCN1CCN(CCNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18BrN5O2/c1-16-4-6-17(7-5-16)3-2-15-12-10(13)8-14-9-11(12)18(19)20/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyDZXJPSLRFBOXJY-UHFFFAOYSA-N
XLogP1.41
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103518971
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898
3-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitropyridin-4-amine
CID 103877913
3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
CID 103519376
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
CID 103519370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine (CID 103877894) is 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine is CN1CCN(CCNc2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine?
The InChIKey is DZXJPSLRFBOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c1-16-4-6-17(7-5-16)3-2-15-12-10(13)8-14-9-11(12)18(19)20/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine?
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine has a molecular weight of 344.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 103877894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).