methyl 2-(2-amino-5-tert-butylphenyl)hexanoate

C17H27NO2 — CID 106987696

IUPACmethyl 2-(2-amino-5-tert-butylphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H27NO2/c1-6-7-8-13(16(19)20-5)14-11-12(17(2,3)4)9-10-15(14)18/h9-11,13H,6-8,18H2,1-5H3
InChIKeyLAEBMNUJJKJHND-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-(2-amino-5-tert-butylphenyl)hexanoate

methyl 2-(2-amino-5-tert-butylphenyl)hexanoate (PubChem CID 106987696) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 2-(2-amino-5-tert-butylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-tert-butylphenyl)hexanoate
PubChem CID106987696
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 2-(2-amino-5-tert-butylphenyl)hexanoate
SMILESCCCCC(C(=O)OC)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H27NO2/c1-6-7-8-13(16(19)20-5)14-11-12(17(2,3)4)9-10-15(14)18/h9-11,13H,6-8,18H2,1-5H3
InChIKeyLAEBMNUJJKJHND-UHFFFAOYSA-N
XLogP4.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-tert-butylphenyl)hexanoate?
The IUPAC name of methyl 2-(2-amino-5-tert-butylphenyl)hexanoate (CID 106987696) is methyl 2-(2-amino-5-tert-butylphenyl)hexanoate.
What is the SMILES notation for methyl 2-(2-amino-5-tert-butylphenyl)hexanoate?
The canonical SMILES for methyl 2-(2-amino-5-tert-butylphenyl)hexanoate is CCCCC(C(=O)OC)c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of methyl 2-(2-amino-5-tert-butylphenyl)hexanoate?
The InChIKey is LAEBMNUJJKJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-7-8-13(16(19)20-5)14-11-12(17(2,3)4)9-10-15(14)18/h9-11,13H,6-8,18H2,1-5H3.
What are the key properties of methyl 2-(2-amino-5-tert-butylphenyl)hexanoate?
methyl 2-(2-amino-5-tert-butylphenyl)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-tert-butylphenyl)hexanoate is sourced from PubChem (CID 106987696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).