N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline

C13H20N2O3 — CID 61323922

IUPACN-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-5-18-10-6-7-11(12(8-10)15(16)17)14-9-13(2,3)4/h6-8,14H,5,9H2,1-4H3
InChIKeyUVLJMYJTNPAPEQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds5

About N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline

N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline (PubChem CID 61323922) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
PubChem CID61323922
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
SMILESCCOc1ccc(NCC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-5-18-10-6-7-11(12(8-10)15(16)17)14-9-13(2,3)4/h6-8,14H,5,9H2,1-4H3
InChIKeyUVLJMYJTNPAPEQ-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
CID 66411361
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
CID 115938093
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
2-(4-ethoxy-2-nitroanilino)-1-(4-methylphenyl)ethanone
CID 110825909

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline (CID 61323922) is N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline is CCOc1ccc(NCC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline?
The InChIKey is UVLJMYJTNPAPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-18-10-6-7-11(12(8-10)15(16)17)14-9-13(2,3)4/h6-8,14H,5,9H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline?
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline is sourced from PubChem (CID 61323922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).