N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline

C16H17BrN2O2 — CID 115557589

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
SMILESCCN(Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1C
InChIInChI=1S/C16H17BrN2O2/c1-3-18(15-7-5-4-6-12(15)2)11-13-8-9-14(17)16(10-13)19(20)21/h4-10H,3,11H2,1-2H3
InChIKeySTZLQLNLCDSQDW-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.69
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline

N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline (PubChem CID 115557589) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
PubChem CID115557589
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline
SMILESCCN(Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1C
InChIInChI=1S/C16H17BrN2O2/c1-3-18(15-7-5-4-6-12(15)2)11-13-8-9-14(17)16(10-13)19(20)21/h4-10H,3,11H2,1-2H3
InChIKeySTZLQLNLCDSQDW-UHFFFAOYSA-N
XLogP4.69
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.69
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

N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 63462845
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline (CID 115557589) is N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline is CCN(Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1C.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline?
The InChIKey is STZLQLNLCDSQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-18(15-7-5-4-6-12(15)2)11-13-8-9-14(17)16(10-13)19(20)21/h4-10H,3,11H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline has a molecular weight of 349.23 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-N-ethyl-2-methylaniline is sourced from PubChem (CID 115557589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).