3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine

C12H17BrN4O3 — CID 84592604

IUPAC3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCCN1CCOCC1
InChIInChI=1S/C12H17BrN4O3/c13-10-8-14-9-11(17(18)19)12(10)15-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15)
InChIKeyXFLRLEFQPGMJBK-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.89
Rot. Bonds6

About 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine (PubChem CID 84592604) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
PubChem CID84592604
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCCN1CCOCC1
InChIInChI=1S/C12H17BrN4O3/c13-10-8-14-9-11(17(18)19)12(10)15-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15)
InChIKeyXFLRLEFQPGMJBK-UHFFFAOYSA-N
XLogP1.89
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
CID 113413511
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
5-bromo-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 66341208
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine (CID 84592604) is 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NCCCN1CCOCC1.
What is the InChIKey of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine?
The InChIKey is XFLRLEFQPGMJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c13-10-8-14-9-11(17(18)19)12(10)15-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15).
What are the key properties of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine?
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine has a molecular weight of 345.20 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 84592604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).