4-methylbenzoate;methyl(2-phenylethyl)azanium

C17H21NO2 — CID 22726067

IUPAC4-methylbenzoate;methyl(2-phenylethyl)azanium
SMILESC[NH2+]CCc1ccccc1.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H13N.C8H8O2/c1-10-8-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)8(9)10/h2-6,10H,7-8H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyOZTNKQUOBOIJRY-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.78
Rot. Bonds4

About 4-methylbenzoate;methyl(2-phenylethyl)azanium

4-methylbenzoate;methyl(2-phenylethyl)azanium (PubChem CID 22726067) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methylbenzoate;methyl(2-phenylethyl)azanium.

Molecular Properties

Compound Name4-methylbenzoate;methyl(2-phenylethyl)azanium
PubChem CID22726067
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-methylbenzoate;methyl(2-phenylethyl)azanium
SMILESC[NH2+]CCc1ccccc1.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C9H13N.C8H8O2/c1-10-8-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)8(9)10/h2-6,10H,7-8H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyOZTNKQUOBOIJRY-UHFFFAOYSA-N
XLogP0.78
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoate;methyl(2-phenylethyl)azanium?
The IUPAC name of 4-methylbenzoate;methyl(2-phenylethyl)azanium (CID 22726067) is 4-methylbenzoate;methyl(2-phenylethyl)azanium.
What is the SMILES notation for 4-methylbenzoate;methyl(2-phenylethyl)azanium?
The canonical SMILES for 4-methylbenzoate;methyl(2-phenylethyl)azanium is C[NH2+]CCc1ccccc1.Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzoate;methyl(2-phenylethyl)azanium?
The InChIKey is OZTNKQUOBOIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H8O2/c1-10-8-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)8(9)10/h2-6,10H,7-8H2,1H3;2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzoate;methyl(2-phenylethyl)azanium?
4-methylbenzoate;methyl(2-phenylethyl)azanium has a molecular weight of 271.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoate;methyl(2-phenylethyl)azanium is sourced from PubChem (CID 22726067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).