2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline

C16H18N2O2 — CID 43519963

IUPAC2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
SMILESCc1cccc(NCCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-12-4-3-5-16(13(12)2)17-11-10-14-6-8-15(9-7-14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyREOWRGJGPQPRLW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.87
Rot. Bonds5

About 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline

2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline (PubChem CID 43519963) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
PubChem CID43519963
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
SMILESCc1cccc(NCCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H18N2O2/c1-12-4-3-5-16(13(12)2)17-11-10-14-6-8-15(9-7-14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyREOWRGJGPQPRLW-UHFFFAOYSA-N
XLogP3.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.87
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 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline 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

2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline
CID 70562219
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
N'-(2,3-dimethylphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54807006
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126124844
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline?
The IUPAC name of 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline (CID 43519963) is 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline is Cc1cccc(NCCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline?
The InChIKey is REOWRGJGPQPRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-4-3-5-16(13(12)2)17-11-10-14-6-8-15(9-7-14)18(19)20/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline?
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline has a molecular weight of 270.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43519963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).