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

C16H17BrN2O2 — CID 107084159

IUPAC2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
SMILESCN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C16H17BrN2O2/c1-18(10-9-13-5-3-2-4-6-13)16-8-7-15(19(20)21)11-14(16)12-17/h2-8,11H,9-10,12H2,1H3
InChIKeyHARGLYXMDJPJLW-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.17
Rot. Bonds6

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

2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline (PubChem CID 107084159) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
PubChem CID107084159
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
SMILESCN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C16H17BrN2O2/c1-18(10-9-13-5-3-2-4-6-13)16-8-7-15(19(20)21)11-14(16)12-17/h2-8,11H,9-10,12H2,1H3
InChIKeyHARGLYXMDJPJLW-UHFFFAOYSA-N
XLogP4.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(pyridin-3-ylmethyl)aniline
CID 107080346
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
[2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrophenyl]methanol
CID 28963656
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
CID 107082535
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-(bromomethyl)-N-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
3-hydrazinyl-N-methyl-5-nitro-N-(2-phenylethyl)aniline
CID 80924169
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline (CID 107084159) is 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline is CN(CCc1ccccc1)c1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline?
The InChIKey is HARGLYXMDJPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-18(10-9-13-5-3-2-4-6-13)16-8-7-15(19(20)21)11-14(16)12-17/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline?
2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline has a molecular weight of 349.23 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 107084159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).