N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline

C13H18N2O3 — CID 80725241

IUPACN-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC(C)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-11(6-12(8-13)15(16)17)14-9(2)10-4-5-10/h6-10,14H,3-5H2,1-2H3
InChIKeyBHHKAPOTQCWHSK-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.20
Rot. Bonds6

About N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline

N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline (PubChem CID 80725241) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
PubChem CID80725241
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NC(C)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-3-18-13-7-11(6-12(8-13)15(16)17)14-9(2)10-4-5-10/h6-10,14H,3-5H2,1-2H3
InChIKeyBHHKAPOTQCWHSK-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.20
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-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N-(3,3-dimethylbutan-2-yl)-3-ethoxy-5-nitroaniline
CID 104828781
3-(3-ethoxy-5-nitroanilino)butan-1-ol
CID 83186674
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline?
The IUPAC name of N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline (CID 80725241) is N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline is CCOc1cc(NC(C)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline?
The InChIKey is BHHKAPOTQCWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13-7-11(6-12(8-13)15(16)17)14-9(2)10-4-5-10/h6-10,14H,3-5H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline?
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80725241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).