3-but-3-enoxy-5-nitro-N-propylaniline

C13H18N2O3 — CID 80860870

IUPAC3-but-3-enoxy-5-nitro-N-propylaniline
SMILESC=CCCOc1cc(NCCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-3-5-7-18-13-9-11(14-6-4-2)8-12(10-13)15(16)17/h3,8-10,14H,1,4-7H2,2H3
InChIKeyJOACGEUCDNNKQC-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.37
Rot. Bonds8

About 3-but-3-enoxy-5-nitro-N-propylaniline

3-but-3-enoxy-5-nitro-N-propylaniline (PubChem CID 80860870) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-but-3-enoxy-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-but-3-enoxy-5-nitro-N-propylaniline
PubChem CID80860870
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-but-3-enoxy-5-nitro-N-propylaniline
SMILESC=CCCOc1cc(NCCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-3-5-7-18-13-9-11(14-6-4-2)8-12(10-13)15(16)17/h3,8-10,14H,1,4-7H2,2H3
InChIKeyJOACGEUCDNNKQC-UHFFFAOYSA-N
XLogP3.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
(3-nitro-5-pent-4-enoxyphenyl)hydrazine
CID 80922666
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-5-nitro-N-propylaniline?
The IUPAC name of 3-but-3-enoxy-5-nitro-N-propylaniline (CID 80860870) is 3-but-3-enoxy-5-nitro-N-propylaniline.
What is the SMILES notation for 3-but-3-enoxy-5-nitro-N-propylaniline?
The canonical SMILES for 3-but-3-enoxy-5-nitro-N-propylaniline is C=CCCOc1cc(NCCC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-but-3-enoxy-5-nitro-N-propylaniline?
The InChIKey is JOACGEUCDNNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-5-7-18-13-9-11(14-6-4-2)8-12(10-13)15(16)17/h3,8-10,14H,1,4-7H2,2H3.
What are the key properties of 3-but-3-enoxy-5-nitro-N-propylaniline?
3-but-3-enoxy-5-nitro-N-propylaniline has a molecular weight of 250.30 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-5-nitro-N-propylaniline is sourced from PubChem (CID 80860870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).