methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate

C17H27NO2 — CID 43688936

IUPACmethyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO2/c1-11(2)7-16(17(19)20-6)18-10-15-13(4)8-12(3)9-14(15)5/h8-9,11,16,18H,7,10H2,1-6H3
InChIKeyZPJJBIYJZPUVOQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.29
Rot. Bonds6

About methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate

methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate (PubChem CID 43688936) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
PubChem CID43688936
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C17H27NO2/c1-11(2)7-16(17(19)20-6)18-10-15-13(4)8-12(3)9-14(15)5/h8-9,11,16,18H,7,10H2,1-6H3
InChIKeyZPJJBIYJZPUVOQ-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 2-[(5-bromothiophen-3-yl)methylamino]-4-methylpentanoate
CID 43689088
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate (CID 43688936) is methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate is COC(=O)C(CC(C)C)NCc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate?
The InChIKey is ZPJJBIYJZPUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11(2)7-16(17(19)20-6)18-10-15-13(4)8-12(3)9-14(15)5/h8-9,11,16,18H,7,10H2,1-6H3.
What are the key properties of methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate?
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate has a molecular weight of 277.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate is sourced from PubChem (CID 43688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).