methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate

C14H21NO2 — CID 54920507

IUPACmethyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-11-6-7-13(12(2)9-11)10-15-8-4-5-14(16)17-3/h6-7,9,15H,4-5,8,10H2,1-3H3
InChIKeySNOYVFFGRVURBP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate

methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate (PubChem CID 54920507) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
PubChem CID54920507
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-11-6-7-13(12(2)9-11)10-15-8-4-5-14(16)17-3/h6-7,9,15H,4-5,8,10H2,1-3H3
InChIKeySNOYVFFGRVURBP-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
methyl 4-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]butanoate
CID 63324887
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
5-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 107267917
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813
1-[(2,4-dimethylphenyl)methylamino]propan-2-one
CID 115234682
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate?
The IUPAC name of methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate (CID 54920507) is methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate is COC(=O)CCCNCc1ccc(C)cc1C.
What is the InChIKey of methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate?
The InChIKey is SNOYVFFGRVURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-6-7-13(12(2)9-11)10-15-8-4-5-14(16)17-3/h6-7,9,15H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate?
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate is sourced from PubChem (CID 54920507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).