2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid

C14H20N2O5 — CID 80743047

IUPAC2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(OC(C)C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-10(14(17)18)8-15-11-5-12(16(19)20)7-13(6-11)21-9(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18)
InChIKeyRNJVFLSDUDGPRY-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.90
Rot. Bonds8

About 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid

2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid (PubChem CID 80743047) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
PubChem CID80743047
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(OC(C)C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-10(14(17)18)8-15-11-5-12(16(19)20)7-13(6-11)21-9(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18)
InChIKeyRNJVFLSDUDGPRY-UHFFFAOYSA-N
XLogP2.90
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.90
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

2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
1-cyclopropyl-2-(3-nitro-5-propan-2-yloxyanilino)ethanol
CID 80724196
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid?
The IUPAC name of 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid (CID 80743047) is 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid is CCC(CNc1cc(OC(C)C)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid?
The InChIKey is RNJVFLSDUDGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-10(14(17)18)8-15-11-5-12(16(19)20)7-13(6-11)21-9(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid?
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid is sourced from PubChem (CID 80743047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).