methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate

C16H25NO2 — CID 115233613

IUPACmethyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
SMILESCOC(=O)C(C)(C)CN(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)13-7-9-14(10-8-13)17(5)11-16(3,4)15(18)19-6/h7-10,12H,11H2,1-6H3
InChIKeyHAMYQEBMNVEKCJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.45
Rot. Bonds5

About methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate

methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate (PubChem CID 115233613) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
PubChem CID115233613
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
SMILESCOC(=O)C(C)(C)CN(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)13-7-9-14(10-8-13)17(5)11-16(3,4)15(18)19-6/h7-10,12H,11H2,1-6H3
InChIKeyHAMYQEBMNVEKCJ-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-3-(N-methyl-4-methylsulfanylanilino)propanoate
CID 115233640
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
methyl 2-(N-methyl-4-propan-2-ylanilino)-2-oxoacetate
CID 115142231
3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79623810
2-(N,4-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanone
CID 63567372
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate (CID 115233613) is methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate is COC(=O)C(C)(C)CN(C)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate?
The InChIKey is HAMYQEBMNVEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)13-7-9-14(10-8-13)17(5)11-16(3,4)15(18)19-6/h7-10,12H,11H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate?
methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate has a molecular weight of 263.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate is sourced from PubChem (CID 115233613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).