N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine

C13H13BrN4O3 — CID 103519572

IUPACN-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
SMILESNCCOc1cccc(Nc2c(Br)cncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-9-2-1-3-10(6-9)21-5-4-15/h1-3,6-8H,4-5,15H2,(H,16,17)
InChIKeyBYWDMOVCULKGSP-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.83
Rot. Bonds6

About N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine

N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine (PubChem CID 103519572) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
PubChem CID103519572
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
SMILESNCCOc1cccc(Nc2c(Br)cncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-9-2-1-3-10(6-9)21-5-4-15/h1-3,6-8H,4-5,15H2,(H,16,17)
InChIKeyBYWDMOVCULKGSP-UHFFFAOYSA-N
XLogP2.83
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
CID 103519110
N-[3-(2-aminoethoxy)phenyl]-5-bromo-4-methoxypyrimidin-2-amine
CID 106998107
methyl 6-[3-(2-aminoethoxy)anilino]pyrazine-2-carboxylate
CID 66456161
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-methylpyridin-2-amine
CID 105367304
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
4-[3-(2-aminoethoxy)anilino]-2-bromobenzonitrile
CID 107280658
N-[3-(2-aminoethoxy)phenyl]-4,6-dimethylpyrimidin-2-amine
CID 63121057
N-[3-(2-aminoethoxy)phenyl]-3-bromopyridine-2-carboxamide
CID 107519972
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
CID 106749983
4-[3-(2-aminoethoxy)anilino]-2-chlorobenzamide
CID 63120956
methyl 6-[3-(2-aminoethoxy)anilino]pyridazine-3-carboxylate
CID 63121112
N-[3-(2-aminoethoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 81485538

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine?
The IUPAC name of N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine (CID 103519572) is N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine.
What is the SMILES notation for N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine?
The canonical SMILES for N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine is NCCOc1cccc(Nc2c(Br)cncc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine?
The InChIKey is BYWDMOVCULKGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-11-7-16-8-12(18(19)20)13(11)17-9-2-1-3-10(6-9)21-5-4-15/h1-3,6-8H,4-5,15H2,(H,16,17).
What are the key properties of N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine?
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine has a molecular weight of 353.18 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine is sourced from PubChem (CID 103519572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).