1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol

C14H20N2O4 — CID 80724196

IUPAC1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
SMILESCC(C)Oc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-9(2)20-13-6-11(5-12(7-13)16(18)19)15-8-14(17)10-3-4-10/h5-7,9-10,14-15,17H,3-4,8H2,1-2H3
InChIKeyARZQZOHTQXJBTP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.56
Rot. Bonds7

About 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol

1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol (PubChem CID 80724196) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
PubChem CID80724196
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
SMILESCC(C)Oc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-9(2)20-13-6-11(5-12(7-13)16(18)19)15-8-14(17)10-3-4-10/h5-7,9-10,14-15,17H,3-4,8H2,1-2H3
InChIKeyARZQZOHTQXJBTP-UHFFFAOYSA-N
XLogP2.56
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.56
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'}

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Related Compounds

1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
5-[(3-nitro-5-propan-2-yloxyanilino)methyl]pyrrolidin-2-one
CID 80732707
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol?
The IUPAC name of 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol (CID 80724196) is 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol.
What is the SMILES notation for 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol?
The canonical SMILES for 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol is CC(C)Oc1cc(NCC(O)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol?
The InChIKey is ARZQZOHTQXJBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)20-13-6-11(5-12(7-13)16(18)19)15-8-14(17)10-3-4-10/h5-7,9-10,14-15,17H,3-4,8H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol?
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol has a molecular weight of 280.32 g/mol, XLogP of 2.56, 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-nitro-5-propan-2-yloxyanilino)ethanol is sourced from PubChem (CID 80724196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).