4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline

C15H15BrN2O2 — CID 65488505

IUPAC4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
SMILESCN(CCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-17(10-9-12-5-3-2-4-6-12)14-8-7-13(16)11-15(14)18(19)20/h2-8,11H,9-10H2,1H3
InChIKeyPCRYKICRMWFBLW-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.04
Rot. Bonds5

About 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline

4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 65488505) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
PubChem CID65488505
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
SMILESCN(CCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-17(10-9-12-5-3-2-4-6-12)14-8-7-13(16)11-15(14)18(19)20/h2-8,11H,9-10H2,1H3
InChIKeyPCRYKICRMWFBLW-UHFFFAOYSA-N
XLogP4.04
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 107084159
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
2-(2-aminoethyl)-5-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 65486388
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline (CID 65488505) is 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline is CN(CCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is PCRYKICRMWFBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-17(10-9-12-5-3-2-4-6-12)14-8-7-13(16)11-15(14)18(19)20/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline?
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline has a molecular weight of 335.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 65488505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).