3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline

C15H24N2O4 — CID 106668987

IUPAC3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
SMILESCCCNc1cc(OCCC(C)(C)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-7-16-12-9-13(17(18)19)11-14(10-12)21-8-6-15(2,3)20-4/h9-11,16H,5-8H2,1-4H3
InChIKeyUFPRRDKYVWQLQR-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.61
Rot. Bonds9

About 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline

3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline (PubChem CID 106668987) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
PubChem CID106668987
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
SMILESCCCNc1cc(OCCC(C)(C)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-5-7-16-12-9-13(17(18)19)11-14(10-12)21-8-6-15(2,3)20-4/h9-11,16H,5-8H2,1-4H3
InChIKeyUFPRRDKYVWQLQR-UHFFFAOYSA-N
XLogP3.61
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline 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-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
3-N-(2-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 104767259
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline (CID 106668987) is 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline is CCCNc1cc(OCCC(C)(C)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline?
The InChIKey is UFPRRDKYVWQLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-7-16-12-9-13(17(18)19)11-14(10-12)21-8-6-15(2,3)20-4/h9-11,16H,5-8H2,1-4H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline?
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline has a molecular weight of 296.37 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline is sourced from PubChem (CID 106668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).