3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline

C16H18N2O2 — CID 43081035

IUPAC3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-7-8-15(9-12(11)2)17-13(3)14-5-4-6-16(10-14)18(19)20/h4-10,13,17H,1-3H3
InChIKeyXCONGCKGSIOCCS-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.38
Rot. Bonds4

About 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline

3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43081035) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43081035
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H18N2O2/c1-11-7-8-15(9-12(11)2)17-13(3)14-5-4-6-16(10-14)18(19)20/h4-10,13,17H,1-3H3
InChIKeyXCONGCKGSIOCCS-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.38
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 3,4-dimethyl-N-[1-(3-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

N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43081035) is 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline is Cc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is XCONGCKGSIOCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-8-15(9-12(11)2)17-13(3)14-5-4-6-16(10-14)18(19)20/h4-10,13,17H,1-3H3.
What are the key properties of 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline?
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 270.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43081035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).