N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline

C14H20N2O3 — CID 115677849

IUPACN-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-19-14-8-12(6-7-13(14)16(17)18)15-9-10(2)11-4-5-11/h6-8,10-11,15H,3-5,9H2,1-2H3
InChIKeyXKQRKZUOLNTYPI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.45
Rot. Bonds7

About N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline

N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline (PubChem CID 115677849) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
PubChem CID115677849
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
SMILESCCOc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-19-14-8-12(6-7-13(14)16(17)18)15-9-10(2)11-4-5-11/h6-8,10-11,15H,3-5,9H2,1-2H3
InChIKeyXKQRKZUOLNTYPI-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.45
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'}

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Related Compounds

N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 115885984
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline?
The IUPAC name of N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline (CID 115677849) is N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline.
What is the SMILES notation for N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline?
The canonical SMILES for N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline is CCOc1cc(NCC(C)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline?
The InChIKey is XKQRKZUOLNTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-19-14-8-12(6-7-13(14)16(17)18)15-9-10(2)11-4-5-11/h6-8,10-11,15H,3-5,9H2,1-2H3.
What are the key properties of N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline?
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline is sourced from PubChem (CID 115677849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).