methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate

C16H25NO3 — CID 82351345

IUPACmethyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
SMILESCOCCNC(CC(=O)OC)Cc1ccc(C)cc1C
InChIInChI=1S/C16H25NO3/c1-12-5-6-14(13(2)9-12)10-15(11-16(18)20-4)17-7-8-19-3/h5-6,9,15,17H,7-8,10-11H2,1-4H3
InChIKeyFFQWPFLQANLCAT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.01
Rot. Bonds8

About methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate

methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate (PubChem CID 82351345) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
PubChem CID82351345
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate
SMILESCOCCNC(CC(=O)OC)Cc1ccc(C)cc1C
InChIInChI=1S/C16H25NO3/c1-12-5-6-14(13(2)9-12)10-15(11-16(18)20-4)17-7-8-19-3/h5-6,9,15,17H,7-8,10-11H2,1-4H3
InChIKeyFFQWPFLQANLCAT-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351628
4-(2-methoxy-3,5-dimethylphenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350914
3-[2-(dimethylamino)ethylamino]-4-(2,4-dimethylphenyl)butanoic acid
CID 82350617
methyl 3-(2-methoxyethylamino)-4-(4-propylphenyl)butanoate
CID 82351588
ethyl 2-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetate
CID 55084921
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
CID 145251987
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
1-(2,4-dimethylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43190157
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate?
The IUPAC name of methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate (CID 82351345) is methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate is COCCNC(CC(=O)OC)Cc1ccc(C)cc1C.
What is the InChIKey of methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate?
The InChIKey is FFQWPFLQANLCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-5-6-14(13(2)9-12)10-15(11-16(18)20-4)17-7-8-19-3/h5-6,9,15,17H,7-8,10-11H2,1-4H3.
What are the key properties of methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate?
methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenyl)-3-(2-methoxyethylamino)butanoate is sourced from PubChem (CID 82351345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).