2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid

C14H20N2O5 — CID 80743009

IUPAC2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1cc(N(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(6-11(8-12)16(19)20)15(5)14(3,4)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyMBPLRXMWCXMJFY-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.68
Rot. Bonds6

About 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid

2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid (PubChem CID 80743009) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid
PubChem CID80743009
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1cc(N(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(6-11(8-12)16(19)20)15(5)14(3,4)13(17)18/h6-9H,1-5H3,(H,17,18)
InChIKeyMBPLRXMWCXMJFY-UHFFFAOYSA-N
XLogP2.68
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
CID 80743177
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
2-methyl-2-[methyl-(6-nitro-3-pyridinyl)amino]propanoic acid
CID 62819256
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid
CID 103589372
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid?
The IUPAC name of 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid (CID 80743009) is 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid?
The canonical SMILES for 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid is CC(C)Oc1cc(N(C)C(C)(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid?
The InChIKey is MBPLRXMWCXMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(6-11(8-12)16(19)20)15(5)14(3,4)13(17)18/h6-9H,1-5H3,(H,17,18).
What are the key properties of 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid?
2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid is sourced from PubChem (CID 80743009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).