3-but-3-yn-2-yloxy-2-nitro-N-propylaniline

C13H16N2O3 — CID 106795368

IUPAC3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
SMILESC#CC(C)Oc1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-4-9-14-11-7-6-8-12(13(11)15(16)17)18-10(3)5-2/h2,6-8,10,14H,4,9H2,1,3H3
InChIKeyZBDHVFPZRYMKFD-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.82
Rot. Bonds6

About 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline

3-but-3-yn-2-yloxy-2-nitro-N-propylaniline (PubChem CID 106795368) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline.

Molecular Properties

Compound Name3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
PubChem CID106795368
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-but-3-yn-2-yloxy-2-nitro-N-propylaniline
SMILESC#CC(C)Oc1cccc(NCCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-4-9-14-11-7-6-8-12(13(11)15(16)17)18-10(3)5-2/h2,6-8,10,14H,4,9H2,1,3H3
InChIKeyZBDHVFPZRYMKFD-UHFFFAOYSA-N
XLogP2.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
CID 106842771
6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
CID 107848875
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
3-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 81342536

Frequently Asked Questions

What is the IUPAC name of 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline?
The IUPAC name of 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline (CID 106795368) is 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline.
What is the SMILES notation for 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline?
The canonical SMILES for 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline is C#CC(C)Oc1cccc(NCCC)c1[N+](=O)[O-].
What is the InChIKey of 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline?
The InChIKey is ZBDHVFPZRYMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-9-14-11-7-6-8-12(13(11)15(16)17)18-10(3)5-2/h2,6-8,10,14H,4,9H2,1,3H3.
What are the key properties of 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline?
3-but-3-yn-2-yloxy-2-nitro-N-propylaniline has a molecular weight of 248.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-yn-2-yloxy-2-nitro-N-propylaniline is sourced from PubChem (CID 106795368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).