methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate

C17H27NO2 — CID 66098770

IUPACmethyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-6-15(18)17(4,11-16(19)20-5)14-9-7-13(8-10-14)12(2)3/h7-10,12,15H,6,11,18H2,1-5H3
InChIKeyJFEPEYKNTWAYMR-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate

methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate (PubChem CID 66098770) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
PubChem CID66098770
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-6-15(18)17(4,11-16(19)20-5)14-9-7-13(8-10-14)12(2)3/h7-10,12,15H,6,11,18H2,1-5H3
InChIKeyJFEPEYKNTWAYMR-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
CID 66098996
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
CID 66096883
methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848368
4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexan-1-ol
CID 66091948
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
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
4-amino-3-methyl-3-(4-propan-2-ylphenyl)pentanoic acid
CID 66096034
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate (CID 66098770) is methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate is CCC(N)C(C)(CC(=O)OC)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate?
The InChIKey is JFEPEYKNTWAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-15(18)17(4,11-16(19)20-5)14-9-7-13(8-10-14)12(2)3/h7-10,12,15H,6,11,18H2,1-5H3.
What are the key properties of methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate?
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.37, 6 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-propan-2-ylphenyl)hexanoate is sourced from PubChem (CID 66098770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).