3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine

C12H17BrN4O3 — CID 79534604

IUPAC3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C12H17BrN4O3/c13-11-8-10(17(18)19)9-15-12(11)14-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15)
InChIKeyXIDAYHTXMBTVCF-UHFFFAOYSA-N
MW345.20 g/mol
LogP1.89
Rot. Bonds6

About 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine (PubChem CID 79534604) 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-2-amine.

Molecular Properties

Compound Name3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
PubChem CID79534604
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C12H17BrN4O3/c13-11-8-10(17(18)19)9-15-12(11)14-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15)
InChIKeyXIDAYHTXMBTVCF-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-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
CID 79534895
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
5-bromo-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 66341208
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
6-chloro-N-(3-morpholin-4-ylpropyl)-4-nitropyridin-2-amine
CID 103888266
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine (CID 79534604) is 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCCCN2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine?
The InChIKey is XIDAYHTXMBTVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c13-11-8-10(17(18)19)9-15-12(11)14-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H,14,15).
What are the key properties of 3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine?
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-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-2-amine is sourced from PubChem (CID 79534604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).