2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline

C16H17BrN2O2 — CID 107082535

IUPAC2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
SMILESCc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])cc2CBr)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-6-12(2)8-15(7-11)18(3)16-5-4-14(19(20)21)9-13(16)10-17/h4-9H,10H2,1-3H3
InChIKeyZTAOLOSBOCBXLG-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.87
Rot. Bonds4

About 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline

2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline (PubChem CID 107082535) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
PubChem CID107082535
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
SMILESCc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])cc2CBr)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-6-12(2)8-15(7-11)18(3)16-5-4-14(19(20)21)9-13(16)10-17/h4-9H,10H2,1-3H3
InChIKeyZTAOLOSBOCBXLG-UHFFFAOYSA-N
XLogP4.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 107084159
N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
CID 107084847
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline?
The IUPAC name of 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline (CID 107082535) is 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline is Cc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])cc2CBr)c1.
What is the InChIKey of 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline?
The InChIKey is ZTAOLOSBOCBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-6-12(2)8-15(7-11)18(3)16-5-4-14(19(20)21)9-13(16)10-17/h4-9H,10H2,1-3H3.
What are the key properties of 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline?
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline has a molecular weight of 349.23 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 107082535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).