methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate

C18H21NO — CID 146182928

IUPACmethyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate
SMILES[H]/N=C(/CCc1cccc(-c2c(C)cccc2C)c1)OC
InChIInChI=1S/C18H21NO/c1-13-6-4-7-14(2)18(13)16-9-5-8-15(12-16)10-11-17(19)20-3/h4-9,12,19H,10-11H2,1-3H3/b19-17-
InChIKeyISSFPYAFKUDSMZ-ZPHPHTNESA-N
MW267.37 g/mol
LogP4.53
Rot. Bonds4

About methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate

methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate (PubChem CID 146182928) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate
PubChem CID146182928
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Namemethyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate
SMILES[H]/N=C(/CCc1cccc(-c2c(C)cccc2C)c1)OC
InChIInChI=1S/C18H21NO/c1-13-6-4-7-14(2)18(13)16-9-5-8-15(12-16)10-11-17(19)20-3/h4-9,12,19H,10-11H2,1-3H3/b19-17-
InChIKeyISSFPYAFKUDSMZ-ZPHPHTNESA-N
XLogP4.53
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.53
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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Related Compounds

methyl 3-(4-ethylphenyl)propanimidate
CID 95436765
methyl 3-[3-(2-fluoro-6-methoxyphenyl)phenyl]propanoate
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CID 95443466
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095
[3-(3-iminobutyl)phenyl]methanamine
CID 157053847
3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 90644288
methyl 3-[3-(2-carbamoyl-1-benzothiophen-3-yl)phenyl]propanoate
CID 170751313
1-aminoethyl 5-[3-(3-methoxyquinoxalin-2-yl)phenyl]pentanimidate
CID 143888196
methyl 2-(4-methoxy-3-methylphenyl)ethanimidate
CID 82281624
1-aminoethyl 7-[3-(3-methoxyquinoxalin-2-yl)phenyl]heptanimidate
CID 143888366
ethyl 3-(3-methylanilino)propanimidate
CID 45097004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate?
The IUPAC name of methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate (CID 146182928) is methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate.
What is the SMILES notation for methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate?
The canonical SMILES for methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate is [H]/N=C(/CCc1cccc(-c2c(C)cccc2C)c1)OC.
What is the InChIKey of methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate?
The InChIKey is ISSFPYAFKUDSMZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H21NO/c1-13-6-4-7-14(2)18(13)16-9-5-8-15(12-16)10-11-17(19)20-3/h4-9,12,19H,10-11H2,1-3H3/b19-17-.
What are the key properties of methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate?
methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate has a molecular weight of 267.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,6-dimethylphenyl)phenyl]propanimidate is sourced from PubChem (CID 146182928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).