N-butyl-3-nitro-5-propan-2-yloxyaniline

C13H20N2O3 — CID 80722685

IUPACN-butyl-3-nitro-5-propan-2-yloxyaniline
SMILESCCCCNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-5-6-14-11-7-12(15(16)17)9-13(8-11)18-10(2)3/h7-10,14H,4-6H2,1-3H3
InChIKeyZWQOHUGBJPMUSN-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.59
Rot. Bonds7

About N-butyl-3-nitro-5-propan-2-yloxyaniline

N-butyl-3-nitro-5-propan-2-yloxyaniline (PubChem CID 80722685) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-butyl-3-nitro-5-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-butyl-3-nitro-5-propan-2-yloxyaniline
PubChem CID80722685
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-butyl-3-nitro-5-propan-2-yloxyaniline
SMILESCCCCNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-5-6-14-11-7-12(15(16)17)9-13(8-11)18-10(2)3/h7-10,14H,4-6H2,1-3H3
InChIKeyZWQOHUGBJPMUSN-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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 N-butyl-3-nitro-5-propan-2-yloxyaniline 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

N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-nitro-5-propan-2-yloxyaniline?
The IUPAC name of N-butyl-3-nitro-5-propan-2-yloxyaniline (CID 80722685) is N-butyl-3-nitro-5-propan-2-yloxyaniline.
What is the SMILES notation for N-butyl-3-nitro-5-propan-2-yloxyaniline?
The canonical SMILES for N-butyl-3-nitro-5-propan-2-yloxyaniline is CCCCNc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-nitro-5-propan-2-yloxyaniline?
The InChIKey is ZWQOHUGBJPMUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-6-14-11-7-12(15(16)17)9-13(8-11)18-10(2)3/h7-10,14H,4-6H2,1-3H3.
What are the key properties of N-butyl-3-nitro-5-propan-2-yloxyaniline?
N-butyl-3-nitro-5-propan-2-yloxyaniline has a molecular weight of 252.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-nitro-5-propan-2-yloxyaniline is sourced from PubChem (CID 80722685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).