methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate

C17H27NO2 — CID 66098334

IUPACmethyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
SMILESCOC(=O)CC(C)(c1ccc(CC(C)C)cc1)C(C)N
InChIInChI=1S/C17H27NO2/c1-12(2)10-14-6-8-15(9-7-14)17(4,13(3)18)11-16(19)20-5/h6-9,12-13H,10-11,18H2,1-5H3
InChIKeyRIZFIQUSDROGBF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.05
Rot. Bonds6

About methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate

methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate (PubChem CID 66098334) 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-(2-methylpropyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
PubChem CID66098334
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
SMILESCOC(=O)CC(C)(c1ccc(CC(C)C)cc1)C(C)N
InChIInChI=1S/C17H27NO2/c1-12(2)10-14-6-8-15(9-7-14)17(4,13(3)18)11-16(19)20-5/h6-9,12-13H,10-11,18H2,1-5H3
InChIKeyRIZFIQUSDROGBF-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
3-(methylamino)-3-[4-(2-methylpropyl)phenyl]butanamide
CID 65236691
methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
methyl 4-amino-3-(5-ethylthiophen-2-yl)-3-methylpentanoate
CID 66098746
methyl 4-amino-3-methyl-3-(3-methylthiophen-2-yl)pentanoate
CID 66096225
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate (CID 66098334) is methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate is COC(=O)CC(C)(c1ccc(CC(C)C)cc1)C(C)N.
What is the InChIKey of methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate?
The InChIKey is RIZFIQUSDROGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)10-14-6-8-15(9-7-14)17(4,13(3)18)11-16(19)20-5/h6-9,12-13H,10-11,18H2,1-5H3.
What are the key properties of methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate?
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate has a molecular weight of 277.41 g/mol, XLogP of 3.05, 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-(2-methylpropyl)phenyl]pentanoate is sourced from PubChem (CID 66098334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).