butyl 2-[(4-methylphenyl)methylamino]acetate

C14H21NO2 — CID 60679767

IUPACbutyl 2-[(4-methylphenyl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-9-17-14(16)11-15-10-13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyWGEGJXMAGDURIE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.43
Rot. Bonds7

About butyl 2-[(4-methylphenyl)methylamino]acetate

butyl 2-[(4-methylphenyl)methylamino]acetate (PubChem CID 60679767) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is butyl 2-[(4-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-methylphenyl)methylamino]acetate
PubChem CID60679767
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebutyl 2-[(4-methylphenyl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-4-9-17-14(16)11-15-10-13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyWGEGJXMAGDURIE-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.43
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

butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 62996750
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
pentyl 2-(4-methylanilino)acetate
CID 61303910
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
butyl 2-(2-phenylethylamino)acetate
CID 60679601
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
CID 62879426
2-(butylamino)ethyl 2-(4-methylphenoxy)acetate
CID 82532372
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-methylphenyl)methylamino]acetate?
The IUPAC name of butyl 2-[(4-methylphenyl)methylamino]acetate (CID 60679767) is butyl 2-[(4-methylphenyl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(4-methylphenyl)methylamino]acetate?
The canonical SMILES for butyl 2-[(4-methylphenyl)methylamino]acetate is CCCCOC(=O)CNCc1ccc(C)cc1.
What is the InChIKey of butyl 2-[(4-methylphenyl)methylamino]acetate?
The InChIKey is WGEGJXMAGDURIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-9-17-14(16)11-15-10-13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 2-[(4-methylphenyl)methylamino]acetate?
butyl 2-[(4-methylphenyl)methylamino]acetate has a molecular weight of 235.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-methylphenyl)methylamino]acetate is sourced from PubChem (CID 60679767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).