methyl 2-(benzylideneamino)-4-methylpentanoate

C14H19NO2 — CID 599873

IUPACmethyl 2-(benzylideneamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C/c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10+
InChIKeyPJRLRGHJFLNCRV-XNTDXEJSSA-N
MW233.31 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-(benzylideneamino)-4-methylpentanoate

methyl 2-(benzylideneamino)-4-methylpentanoate (PubChem CID 599873) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-4-methylpentanoate
PubChem CID599873
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-(benzylideneamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C/c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10+
InChIKeyPJRLRGHJFLNCRV-XNTDXEJSSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl (2S)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpentanoate
CID 135597963
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(benzylideneamino)-4-methylpentanoate (CID 599873) is methyl 2-(benzylideneamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-4-methylpentanoate is COC(=O)C(CC(C)C)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-4-methylpentanoate?
The InChIKey is PJRLRGHJFLNCRV-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(2)9-13(14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10+.
What are the key properties of methyl 2-(benzylideneamino)-4-methylpentanoate?
methyl 2-(benzylideneamino)-4-methylpentanoate has a molecular weight of 233.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-4-methylpentanoate is sourced from PubChem (CID 599873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).