2-(benzylideneamino)-2-methylhexanoic acid

C14H19NO2 — CID 174162002

IUPAC2-(benzylideneamino)-2-methylhexanoic acid
SMILESCCCCC(C)(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-4-10-14(2,13(16)17)15-11-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,16,17)/b15-11+
InChIKeyXKGWJJCHTRHEOP-RVDMUPIBSA-N
MW233.31 g/mol
LogP3.14
Rot. Bonds6

About 2-(benzylideneamino)-2-methylhexanoic acid

2-(benzylideneamino)-2-methylhexanoic acid (PubChem CID 174162002) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(benzylideneamino)-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(benzylideneamino)-2-methylhexanoic acid
PubChem CID174162002
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(benzylideneamino)-2-methylhexanoic acid
SMILESCCCCC(C)(/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-3-4-10-14(2,13(16)17)15-11-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,16,17)/b15-11+
InChIKeyXKGWJJCHTRHEOP-RVDMUPIBSA-N
XLogP3.14
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.14
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-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
CID 175535722
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate
CID 11780229
2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
CID 158765235
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
2-butyl-2-phenylpentanedioic acid
CID 67892428
(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
CID 92528789
3-(benzylideneamino)-3-methylbutan-2-ol
CID 130129023
1-(benzylideneamino)-1-phenylethanol
CID 154107002
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11165724

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-2-methylhexanoic acid?
The IUPAC name of 2-(benzylideneamino)-2-methylhexanoic acid (CID 174162002) is 2-(benzylideneamino)-2-methylhexanoic acid.
What is the SMILES notation for 2-(benzylideneamino)-2-methylhexanoic acid?
The canonical SMILES for 2-(benzylideneamino)-2-methylhexanoic acid is CCCCC(C)(/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylideneamino)-2-methylhexanoic acid?
The InChIKey is XKGWJJCHTRHEOP-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-4-10-14(2,13(16)17)15-11-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,16,17)/b15-11+.
What are the key properties of 2-(benzylideneamino)-2-methylhexanoic acid?
2-(benzylideneamino)-2-methylhexanoic acid has a molecular weight of 233.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-2-methylhexanoic acid is sourced from PubChem (CID 174162002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).