N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline

C17H20N2O2 — CID 43719641

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-8-9-15(10-12(11)2)14(4)18-16-6-5-7-17(13(16)3)19(20)21/h5-10,14,18H,1-4H3
InChIKeyRXYIJHATJCSVQC-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline

N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline (PubChem CID 43719641) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
PubChem CID43719641
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-8-9-15(10-12(11)2)14(4)18-16-6-5-7-17(13(16)3)19(20)21/h5-10,14,18H,1-4H3
InChIKeyRXYIJHATJCSVQC-UHFFFAOYSA-N
XLogP4.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.69
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'}

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
CID 43719688
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline (CID 43719641) is N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline is Cc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline?
The InChIKey is RXYIJHATJCSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-8-9-15(10-12(11)2)14(4)18-16-6-5-7-17(13(16)3)19(20)21/h5-10,14,18H,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline?
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 43719641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).