5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline

C17H20N2O2 — CID 59878692

IUPAC5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCCc1ccc(CCc2ccc(C)c([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-3-13-6-8-15(16(18)10-13)9-7-14-5-4-12(2)17(11-14)19(20)21/h4-6,8,10-11H,3,7,9,18H2,1-2H3
InChIKeyORESFYLVHZWUDN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.83
Rot. Bonds5

About 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline

5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline (PubChem CID 59878692) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
PubChem CID59878692
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCCc1ccc(CCc2ccc(C)c([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-3-13-6-8-15(16(18)10-13)9-7-14-5-4-12(2)17(11-14)19(20)21/h4-6,8,10-11H,3,7,9,18H2,1-2H3
InChIKeyORESFYLVHZWUDN-UHFFFAOYSA-N
XLogP3.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-3-nitrophenyl)methanamine
CID 18468134
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
CID 91174894
5-ethyl-2-hexylaniline
CID 22065589
methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline?
The IUPAC name of 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline (CID 59878692) is 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline is CCc1ccc(CCc2ccc(C)c([N+](=O)[O-])c2)c(N)c1.
What is the InChIKey of 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline?
The InChIKey is ORESFYLVHZWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-13-6-8-15(16(18)10-13)9-7-14-5-4-12(2)17(11-14)19(20)21/h4-6,8,10-11H,3,7,9,18H2,1-2H3.
What are the key properties of 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline?
5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline has a molecular weight of 284.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 59878692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).