1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol

C13H18N2O4 — CID 80724266

IUPAC1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
SMILESCCOc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-19-12-6-10(5-11(7-12)15(17)18)14-8-13(16)9-3-4-9/h5-7,9,13-14,16H,2-4,8H2,1H3
InChIKeyQEFWUBPWOJUADH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.18
Rot. Bonds7

About 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol

1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol (PubChem CID 80724266) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
PubChem CID80724266
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
SMILESCCOc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-2-19-12-6-10(5-11(7-12)15(17)18)14-8-13(16)9-3-4-9/h5-7,9,13-14,16H,2-4,8H2,1H3
InChIKeyQEFWUBPWOJUADH-UHFFFAOYSA-N
XLogP2.18
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N-[(1,1-dioxothiolan-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 81041643

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol?
The IUPAC name of 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol (CID 80724266) is 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol.
What is the SMILES notation for 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol?
The canonical SMILES for 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol is CCOc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol?
The InChIKey is QEFWUBPWOJUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-19-12-6-10(5-11(7-12)15(17)18)14-8-13(16)9-3-4-9/h5-7,9,13-14,16H,2-4,8H2,1H3.
What are the key properties of 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol?
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol has a molecular weight of 266.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol is sourced from PubChem (CID 80724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).