N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine

C13H13BrN4O2 — CID 79535255

IUPACN-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
SMILESNCc1ccccc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-4-2-1-3-9(10)6-15/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyFNJCHNWPSHXTBP-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.82
Rot. Bonds5

About N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine

N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine (PubChem CID 79535255) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
PubChem CID79535255
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
SMILESNCc1ccccc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-4-2-1-3-9(10)6-15/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyFNJCHNWPSHXTBP-UHFFFAOYSA-N
XLogP2.82
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
CID 79535598
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534428
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine (CID 79535255) is N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine is NCc1ccccc1CNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
The InChIKey is FNJCHNWPSHXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-12-5-11(18(19)20)8-17-13(12)16-7-10-4-2-1-3-9(10)6-15/h1-5,8H,6-7,15H2,(H,16,17).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine?
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine has a molecular weight of 337.18 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine is sourced from PubChem (CID 79535255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).