ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate

C14H20N2O5 — CID 80733229

IUPACethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
SMILESCCOC(=O)CCNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-4-20-14(17)5-6-15-11-7-12(16(18)19)9-13(8-11)21-10(2)3/h7-10,15H,4-6H2,1-3H3
InChIKeyLJVFJEXXMMYLDV-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.75
Rot. Bonds8

About ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate

ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate (PubChem CID 80733229) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
PubChem CID80733229
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Nameethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
SMILESCCOC(=O)CCNc1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-4-20-14(17)5-6-15-11-7-12(16(18)19)9-13(8-11)21-10(2)3/h7-10,15H,4-6H2,1-3H3
InChIKeyLJVFJEXXMMYLDV-UHFFFAOYSA-N
XLogP2.75
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate?
The IUPAC name of ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate (CID 80733229) is ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate?
The canonical SMILES for ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate is CCOC(=O)CCNc1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate?
The InChIKey is LJVFJEXXMMYLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-20-14(17)5-6-15-11-7-12(16(18)19)9-13(8-11)21-10(2)3/h7-10,15H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate?
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate has a molecular weight of 296.32 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate is sourced from PubChem (CID 80733229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).