4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline

C14H18N2O3 — CID 106546212

IUPAC4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
SMILESC#CC(CC)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C14H18N2O3/c1-5-11(6-2)15-12-7-8-13(16(17)18)14(9-12)19-10(3)4/h1,7-11,15H,6H2,2-4H3
InChIKeyKYCHPMQLQOHKOW-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.21
Rot. Bonds6

About 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline

4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline (PubChem CID 106546212) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
PubChem CID106546212
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
SMILESC#CC(CC)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C14H18N2O3/c1-5-11(6-2)15-12-7-8-13(16(17)18)14(9-12)19-10(3)4/h1,7-11,15H,6H2,2-4H3
InChIKeyKYCHPMQLQOHKOW-UHFFFAOYSA-N
XLogP3.21
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106544716

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline?
The IUPAC name of 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline (CID 106546212) is 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline.
What is the SMILES notation for 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline?
The canonical SMILES for 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline is C#CC(CC)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline?
The InChIKey is KYCHPMQLQOHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-11(6-2)15-12-7-8-13(16(17)18)14(9-12)19-10(3)4/h1,7-11,15H,6H2,2-4H3.
What are the key properties of 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline?
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline has a molecular weight of 262.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline is sourced from PubChem (CID 106546212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).