2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline

C13H20N2O3 — CID 115671729

IUPAC2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCOCC(C)C
InChIInChI=1S/C13H20N2O3/c1-10(2)9-18-7-6-14-13-5-4-12(15(16)17)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyVXLOSLQPRKXCIV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.99
Rot. Bonds7

About 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline

2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline (PubChem CID 115671729) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
PubChem CID115671729
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCOCC(C)C
InChIInChI=1S/C13H20N2O3/c1-10(2)9-18-7-6-14-13-5-4-12(15(16)17)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3
InChIKeyVXLOSLQPRKXCIV-UHFFFAOYSA-N
XLogP2.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.99
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'}

Analyze 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
CID 115618354
2-methyl-N-(3-methylsulfinylbutyl)-4-nitroaniline
CID 115715717
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
N-methyl-2-[2-(2-methylpropoxy)ethoxymethyl]-4-nitroaniline
CID 106449247
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
N-(2-methoxyethyl)-3-(2-methyl-4-nitroanilino)propanamide
CID 115671732
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
4-N-hydroperoxy-2-methyl-1-N-[7-(2-methyl-4-nitroanilino)heptyl]benzene-1,4-diamine
CID 58611254
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline?
The IUPAC name of 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline (CID 115671729) is 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCCOCC(C)C.
What is the InChIKey of 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline?
The InChIKey is VXLOSLQPRKXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)9-18-7-6-14-13-5-4-12(15(16)17)8-11(13)3/h4-5,8,10,14H,6-7,9H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline?
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 115671729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).