methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate

C15H23NO2 — CID 66096673

IUPACmethyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C15H23NO2/c1-5-14(16)13(9-15(17)18-4)12-7-10(2)6-11(3)8-12/h6-8,13-14H,5,9,16H2,1-4H3
InChIKeyCZKYDYJETFZAOG-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate

methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate (PubChem CID 66096673) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
PubChem CID66096673
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C15H23NO2/c1-5-14(16)13(9-15(17)18-4)12-7-10(2)6-11(3)8-12/h6-8,13-14H,5,9,16H2,1-4H3
InChIKeyCZKYDYJETFZAOG-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate
CID 115529888
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
methyl 4-amino-3-pyrimidin-4-ylhexanoate
CID 66097506
methyl 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
CID 66132058

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate?
The IUPAC name of methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate (CID 66096673) is methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate is CCC(N)C(CC(=O)OC)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate?
The InChIKey is CZKYDYJETFZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-14(16)13(9-15(17)18-4)12-7-10(2)6-11(3)8-12/h6-8,13-14H,5,9,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate?
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate has a molecular weight of 249.35 g/mol, XLogP of 2.69, 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-(3,5-dimethylphenyl)hexanoate is sourced from PubChem (CID 66096673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).