2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate

C17H27NO3 — CID 174660329

IUPAC2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(CCC(C)C)cc1N
InChIInChI=1S/C17H27NO3/c1-5-17(19)20-11-13(4)21-16-9-8-14(10-15(16)18)7-6-12(2)3/h8-10,12-13H,5-7,11,18H2,1-4H3
InChIKeyCGFKCAIHKFHJFU-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate

2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate (PubChem CID 174660329) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate.

Molecular Properties

Compound Name2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate
PubChem CID174660329
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(CCC(C)C)cc1N
InChIInChI=1S/C17H27NO3/c1-5-17(19)20-11-13(4)21-16-9-8-14(10-15(16)18)7-6-12(2)3/h8-10,12-13H,5-7,11,18H2,1-4H3
InChIKeyCGFKCAIHKFHJFU-UHFFFAOYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate?
The IUPAC name of 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate (CID 174660329) is 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate.
What is the SMILES notation for 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate?
The canonical SMILES for 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate is CCC(=O)OCC(C)Oc1ccc(CCC(C)C)cc1N.
What is the InChIKey of 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate?
The InChIKey is CGFKCAIHKFHJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-17(19)20-11-13(4)21-16-9-8-14(10-15(16)18)7-6-12(2)3/h8-10,12-13H,5-7,11,18H2,1-4H3.
What are the key properties of 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate?
2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate has a molecular weight of 293.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-methylbutyl)phenoxy]propyl propanoate is sourced from PubChem (CID 174660329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).