2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid

C13H17NO2 — CID 175535722

IUPAC2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
SMILESCCC(C)(/N=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-4-13(3,12(15)16)14-9-11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3,(H,15,16)/b14-9+
InChIKeyFOLINWCIDHZFDM-NTEUORMPSA-N
MW219.28 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid

2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid (PubChem CID 175535722) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
PubChem CID175535722
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
SMILESCCC(C)(/N=C/c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-4-13(3,12(15)16)14-9-11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3,(H,15,16)/b14-9+
InChIKeyFOLINWCIDHZFDM-NTEUORMPSA-N
XLogP2.67
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylideneamino)-2-methylhexanoic acid
CID 174162002
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
N-[(4-methylphenyl)methylidene]benzamide
CID 4606839
N-methyl-1-(4-methylphenyl)methanimine
CID 11208221
2-ethyl-N,N'-bis[(E)-(4-methylphenyl)methylideneamino]propanediamide
CID 45356627
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine
CID 24976772
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid (CID 175535722) is 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid is CCC(C)(/N=C/c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid?
The InChIKey is FOLINWCIDHZFDM-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-13(3,12(15)16)14-9-11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3,(H,15,16)/b14-9+.
What are the key properties of 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid?
2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid is sourced from PubChem (CID 175535722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).