N-(2-ethoxyethyl)-3-methyl-5-nitroaniline

C11H16N2O3 — CID 112648993

IUPACN-(2-ethoxyethyl)-3-methyl-5-nitroaniline
SMILESCCOCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-3-16-5-4-12-10-6-9(2)7-11(8-10)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyRQYYZTHTNZHSIK-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.35
Rot. Bonds6

About N-(2-ethoxyethyl)-3-methyl-5-nitroaniline

N-(2-ethoxyethyl)-3-methyl-5-nitroaniline (PubChem CID 112648993) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-methyl-5-nitroaniline
PubChem CID112648993
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC NameN-(2-ethoxyethyl)-3-methyl-5-nitroaniline
SMILESCCOCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-3-16-5-4-12-10-6-9(2)7-11(8-10)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyRQYYZTHTNZHSIK-UHFFFAOYSA-N
XLogP2.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
CID 115981661
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-methyl-5-nitroaniline?
The IUPAC name of N-(2-ethoxyethyl)-3-methyl-5-nitroaniline (CID 112648993) is N-(2-ethoxyethyl)-3-methyl-5-nitroaniline.
What is the SMILES notation for N-(2-ethoxyethyl)-3-methyl-5-nitroaniline?
The canonical SMILES for N-(2-ethoxyethyl)-3-methyl-5-nitroaniline is CCOCCNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-ethoxyethyl)-3-methyl-5-nitroaniline?
The InChIKey is RQYYZTHTNZHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-16-5-4-12-10-6-9(2)7-11(8-10)13(14)15/h6-8,12H,3-5H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-3-methyl-5-nitroaniline?
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline has a molecular weight of 224.26 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3-methyl-5-nitroaniline is sourced from PubChem (CID 112648993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).