N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline

C17H20N2O2 — CID 115912334

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-7-13(3)15(9-11)14(4)18-16-10-12(2)6-8-17(16)19(20)21/h5-10,14,18H,1-4H3
InChIKeyDVURDULIMOUTIO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline

N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline (PubChem CID 115912334) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
PubChem CID115912334
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)ccc2C)c1
InChIInChI=1S/C17H20N2O2/c1-11-5-7-13(3)15(9-11)14(4)18-16-10-12(2)6-8-17(16)19(20)21/h5-10,14,18H,1-4H3
InChIKeyDVURDULIMOUTIO-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

4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N-chloro-5-methyl-2-nitroaniline
CID 13272651
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline (CID 115912334) is N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NC(C)c2cc(C)ccc2C)c1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline?
The InChIKey is DVURDULIMOUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-7-13(3)15(9-11)14(4)18-16-10-12(2)6-8-17(16)19(20)21/h5-10,14,18H,1-4H3.
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline?
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-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-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline is sourced from PubChem (CID 115912334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).