4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline

C15H15BrN2O3 — CID 63462026

IUPAC4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-17(10-11-4-3-5-13(8-11)21-2)14-7-6-12(16)9-15(14)18(19)20/h3-9H,10H2,1-2H3
InChIKeyMHKVPGLPLTVGIC-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.00
Rot. Bonds5

About 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline

4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline (PubChem CID 63462026) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
PubChem CID63462026
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-17(10-11-4-3-5-13(8-11)21-2)14-7-6-12(16)9-15(14)18(19)20/h3-9H,10H2,1-2H3
InChIKeyMHKVPGLPLTVGIC-UHFFFAOYSA-N
XLogP4.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.00
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-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline (CID 63462026) is 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline is COc1cccc(CN(C)c2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is MHKVPGLPLTVGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-17(10-11-4-3-5-13(8-11)21-2)14-7-6-12(16)9-15(14)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline?
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 63462026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).