2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid

C14H20N2O5 — CID 83005729

IUPAC2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1cc(NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(5-6-11(12)16(19)20)15-8-14(3,4)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18)
InChIKeyUUBKDXFJQIOHIQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.90
Rot. Bonds7

About 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid

2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid (PubChem CID 83005729) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
PubChem CID83005729
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
SMILESCC(C)Oc1cc(NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(5-6-11(12)16(19)20)15-8-14(3,4)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18)
InChIKeyUUBKDXFJQIOHIQ-UHFFFAOYSA-N
XLogP2.90
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid (CID 83005729) is 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid is CC(C)Oc1cc(NCC(C)(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid?
The InChIKey is UUBKDXFJQIOHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)21-12-7-10(5-6-11(12)16(19)20)15-8-14(3,4)13(17)18/h5-7,9,15H,8H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid?
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid is sourced from PubChem (CID 83005729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).