2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid

C19H21NO2 — CID 53420673

IUPAC2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO2/c1-19(2,3)17(18(21)22)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3,(H,21,22)
InChIKeyDFEIVQCOMYBFSR-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.02
Rot. Bonds4

About 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid

2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid (PubChem CID 53420673) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid
PubChem CID53420673
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO2/c1-19(2,3)17(18(21)22)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3,(H,21,22)
InChIKeyDFEIVQCOMYBFSR-UHFFFAOYSA-N
XLogP4.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid (CID 53420673) is 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid?
The InChIKey is DFEIVQCOMYBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2,3)17(18(21)22)20-16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3,(H,21,22).
What are the key properties of 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid?
2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 53420673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).