N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine

C13H11BrClN3O2 — CID 103934442

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
SMILESCc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])cnc1Cl
InChIInChI=1S/C13H11BrClN3O2/c1-8-4-11(7-17-13(8)15)16-6-9-5-10(14)2-3-12(9)18(19)20/h2-5,7,16H,6H2,1H3
InChIKeyRCUNWZSEHPOSBG-UHFFFAOYSA-N
MW356.61 g/mol
LogP4.33
Rot. Bonds4

About N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine

N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine (PubChem CID 103934442) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
PubChem CID103934442
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
SMILESCc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])cnc1Cl
InChIInChI=1S/C13H11BrClN3O2/c1-8-4-11(7-17-13(8)15)16-6-9-5-10(14)2-3-12(9)18(19)20/h2-5,7,16H,6H2,1H3
InChIKeyRCUNWZSEHPOSBG-UHFFFAOYSA-N
XLogP4.33
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
N-[(4-bromo-2-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 107584873
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
CID 107630349
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine (CID 103934442) is N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine is Cc1cc(NCc2cc(Br)ccc2[N+](=O)[O-])cnc1Cl.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine?
The InChIKey is RCUNWZSEHPOSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-8-4-11(7-17-13(8)15)16-6-9-5-10(14)2-3-12(9)18(19)20/h2-5,7,16H,6H2,1H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine has a molecular weight of 356.61 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine is sourced from PubChem (CID 103934442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).