N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline

C16H17BrN2O2 — CID 105401310

IUPACN-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCc2ccc(C)c(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-3-13-6-7-14(9-16(13)19(20)21)18-10-12-5-4-11(2)15(17)8-12/h4-9,18H,3,10H2,1-2H3
InChIKeyGKGSHFGMASEIOL-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.84
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline

N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline (PubChem CID 105401310) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
PubChem CID105401310
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NCc2ccc(C)c(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-3-13-6-7-14(9-16(13)19(20)21)18-10-12-5-4-11(2)15(17)8-12/h4-9,18H,3,10H2,1-2H3
InChIKeyGKGSHFGMASEIOL-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.84
H-Bond Donors ≤ 51
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'}

Analyze N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
4-ethyl-3-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 55109940
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
N-butyl-4-ethyl-3-nitroaniline
CID 43733217

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline (CID 105401310) is N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline is CCc1ccc(NCc2ccc(C)c(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline?
The InChIKey is GKGSHFGMASEIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-13-6-7-14(9-16(13)19(20)21)18-10-12-5-4-11(2)15(17)8-12/h4-9,18H,3,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline?
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline has a molecular weight of 349.23 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline is sourced from PubChem (CID 105401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).