methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate

C15H23NO2 — CID 66098766

IUPACmethyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-13(16)15(3,10-14(17)18-4)12-8-6-11(2)7-9-12/h6-9,13H,5,10,16H2,1-4H3
InChIKeyMISKNGPOMOTSTD-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate

methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate (PubChem CID 66098766) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
PubChem CID66098766
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO2/c1-5-13(16)15(3,10-14(17)18-4)12-8-6-11(2)7-9-12/h6-9,13H,5,10,16H2,1-4H3
InChIKeyMISKNGPOMOTSTD-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
CID 66096883
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
CID 66098334
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
CID 11033191
methyl 4-amino-3-phenyl-3-propylhexanoate
CID 66097736
methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate (CID 66098766) is methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate is CCC(N)C(C)(CC(=O)OC)c1ccc(C)cc1.
What is the InChIKey of methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate?
The InChIKey is MISKNGPOMOTSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-13(16)15(3,10-14(17)18-4)12-8-6-11(2)7-9-12/h6-9,13H,5,10,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate?
methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate has a molecular weight of 249.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate is sourced from PubChem (CID 66098766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).