4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline

C13H12BrN3O2 — CID 60724776

IUPAC4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
SMILESCN(Cc1ccncc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14)8-13(12)17(18)19/h2-8H,9H2,1H3
InChIKeyKUPIZYYCEZKUCI-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.39
Rot. Bonds4

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

4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline (PubChem CID 60724776) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
PubChem CID60724776
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
SMILESCN(Cc1ccncc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14)8-13(12)17(18)19/h2-8H,9H2,1H3
InChIKeyKUPIZYYCEZKUCI-UHFFFAOYSA-N
XLogP3.39
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 106751455
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline (CID 60724776) is 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline is CN(Cc1ccncc1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is KUPIZYYCEZKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-16(9-10-4-6-15-7-5-10)12-3-2-11(14)8-13(12)17(18)19/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline?
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 322.16 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 60724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).