3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline

C14H18N2O3 — CID 106231711

IUPAC3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H18N2O3/c1-4-7-11(5-2)15-12-8-9-13(16(17)18)14(10-12)19-6-3/h2,8-11,15H,4,6-7H2,1,3H3
InChIKeyQOUHMNYLAODEBE-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.21
Rot. Bonds7

About 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline

3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline (PubChem CID 106231711) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
PubChem CID106231711
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
SMILESC#CC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H18N2O3/c1-4-7-11(5-2)15-12-8-9-13(16(17)18)14(10-12)19-6-3/h2,8-11,15H,4,6-7H2,1,3H3
InChIKeyQOUHMNYLAODEBE-UHFFFAOYSA-N
XLogP3.21
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.21
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

2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline (CID 106231711) is 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline is C#CC(CCC)Nc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline?
The InChIKey is QOUHMNYLAODEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-7-11(5-2)15-12-8-9-13(16(17)18)14(10-12)19-6-3/h2,8-11,15H,4,6-7H2,1,3H3.
What are the key properties of 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline?
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline has a molecular weight of 262.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline is sourced from PubChem (CID 106231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).