propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate

C15H21NO2 — CID 159060100

IUPACpropan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate
SMILESCc1cccc(/N=C(/C(=O)OC(C)C)C(C)C)c1
InChIInChI=1S/C15H21NO2/c1-10(2)14(15(17)18-11(3)4)16-13-8-6-7-12(5)9-13/h6-11H,1-5H3/b16-14+
InChIKeyYRIVUAMVACSJKP-JQIJEIRASA-N
MW247.34 g/mol
LogP3.68
Rot. Bonds4

About propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate

propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate (PubChem CID 159060100) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate
PubChem CID159060100
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namepropan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate
SMILESCc1cccc(/N=C(/C(=O)OC(C)C)C(C)C)c1
InChIInChI=1S/C15H21NO2/c1-10(2)14(15(17)18-11(3)4)16-13-8-6-7-12(5)9-13/h6-11H,1-5H3/b16-14+
InChIKeyYRIVUAMVACSJKP-JQIJEIRASA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.68
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

bis(2-(3-methylphenyl)guanidine);sulfuric acid
CID 131842572
3-methyl-1-(3-methylphenyl)butane-1,2-dione
CID 83697695
N-(3-methylphenyl)butan-2-imine
CID 54385818
3-[(1-amino-2-methylpropylidene)amino]benzamide
CID 107811864
propan-2-yl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724219
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
2-[2-hydroxy-5-[(3-methylphenyl)diazenyl]phenyl]acetic acid
CID 135843564
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
N-hydroxy-4-methyl-N'-(3-methylphenyl)benzenecarboximidamide
CID 12966219
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
CID 124705061

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate (CID 159060100) is propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate is Cc1cccc(/N=C(/C(=O)OC(C)C)C(C)C)c1.
What is the InChIKey of propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate?
The InChIKey is YRIVUAMVACSJKP-JQIJEIRASA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)14(15(17)18-11(3)4)16-13-8-6-7-12(5)9-13/h6-11H,1-5H3/b16-14+.
What are the key properties of propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate?
propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate has a molecular weight of 247.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(3-methylphenyl)iminobutanoate is sourced from PubChem (CID 159060100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).