2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline

C14H14BrN3O2 — CID 107080346

IUPAC2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H14BrN3O2/c1-17(10-11-3-2-6-16-9-11)14-5-4-13(18(19)20)7-12(14)8-15/h2-7,9H,8,10H2,1H3
InChIKeyKKGOEIPTYWGUEO-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.52
Rot. Bonds5

About 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline

2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 107080346) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID107080346
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESCN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H14BrN3O2/c1-17(10-11-3-2-6-16-9-11)14-5-4-13(18(19)20)7-12(14)8-15/h2-7,9H,8,10H2,1H3
InChIKeyKKGOEIPTYWGUEO-UHFFFAOYSA-N
XLogP3.52
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 107084159
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
3-hydrazinyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80905726
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
2-(bromomethyl)-6-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 114067675
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
2-(chloromethyl)-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 43563584

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline (CID 107080346) is 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline is CN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is KKGOEIPTYWGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-17(10-11-3-2-6-16-9-11)14-5-4-13(18(19)20)7-12(14)8-15/h2-7,9H,8,10H2,1H3.
What are the key properties of 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline?
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 336.19 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 107080346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).