methyl 4-(2,4,5-trimethylphenyl)butanimidate

C14H21NO — CID 95443466

IUPACmethyl 4-(2,4,5-trimethylphenyl)butanimidate
SMILES[H]/N=C(/CCCc1cc(C)c(C)cc1C)OC
InChIInChI=1S/C14H21NO/c1-10-8-12(3)13(9-11(10)2)6-5-7-14(15)16-4/h8-9,15H,5-7H2,1-4H3/b15-14-
InChIKeyDHHBZJIYBOPXIT-PFONDFGASA-N
MW219.33 g/mol
LogP3.56
Rot. Bonds4

About methyl 4-(2,4,5-trimethylphenyl)butanimidate

methyl 4-(2,4,5-trimethylphenyl)butanimidate (PubChem CID 95443466) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is methyl 4-(2,4,5-trimethylphenyl)butanimidate.

Molecular Properties

Compound Namemethyl 4-(2,4,5-trimethylphenyl)butanimidate
PubChem CID95443466
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Namemethyl 4-(2,4,5-trimethylphenyl)butanimidate
SMILES[H]/N=C(/CCCc1cc(C)c(C)cc1C)OC
InChIInChI=1S/C14H21NO/c1-10-8-12(3)13(9-11(10)2)6-5-7-14(15)16-4/h8-9,15H,5-7H2,1-4H3/b15-14-
InChIKeyDHHBZJIYBOPXIT-PFONDFGASA-N
XLogP3.56
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4,5-trimethylphenyl)butanimidate?
The IUPAC name of methyl 4-(2,4,5-trimethylphenyl)butanimidate (CID 95443466) is methyl 4-(2,4,5-trimethylphenyl)butanimidate.
What is the SMILES notation for methyl 4-(2,4,5-trimethylphenyl)butanimidate?
The canonical SMILES for methyl 4-(2,4,5-trimethylphenyl)butanimidate is [H]/N=C(/CCCc1cc(C)c(C)cc1C)OC.
What is the InChIKey of methyl 4-(2,4,5-trimethylphenyl)butanimidate?
The InChIKey is DHHBZJIYBOPXIT-PFONDFGASA-N. The full InChI is InChI=1S/C14H21NO/c1-10-8-12(3)13(9-11(10)2)6-5-7-14(15)16-4/h8-9,15H,5-7H2,1-4H3/b15-14-.
What are the key properties of methyl 4-(2,4,5-trimethylphenyl)butanimidate?
methyl 4-(2,4,5-trimethylphenyl)butanimidate has a molecular weight of 219.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4,5-trimethylphenyl)butanimidate is sourced from PubChem (CID 95443466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).