2-methylpentyl 3-(2-aminoethyl)benzoate

C15H23NO2 — CID 103284182

IUPAC2-methylpentyl 3-(2-aminoethyl)benzoate
SMILESCCCC(C)COC(=O)c1cccc(CCN)c1
InChIInChI=1S/C15H23NO2/c1-3-5-12(2)11-18-15(17)14-7-4-6-13(10-14)8-9-16/h4,6-7,10,12H,3,5,8-9,11,16H2,1-2H3
InChIKeyGRESHJLQCJRPFY-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.78
Rot. Bonds7

About 2-methylpentyl 3-(2-aminoethyl)benzoate

2-methylpentyl 3-(2-aminoethyl)benzoate (PubChem CID 103284182) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-methylpentyl 3-(2-aminoethyl)benzoate.

Molecular Properties

Compound Name2-methylpentyl 3-(2-aminoethyl)benzoate
PubChem CID103284182
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-methylpentyl 3-(2-aminoethyl)benzoate
SMILESCCCC(C)COC(=O)c1cccc(CCN)c1
InChIInChI=1S/C15H23NO2/c1-3-5-12(2)11-18-15(17)14-7-4-6-13(10-14)8-9-16/h4,6-7,10,12H,3,5,8-9,11,16H2,1-2H3
InChIKeyGRESHJLQCJRPFY-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-aminoethyl)benzoate
CID 10511548
3-(2-methyl-4-phenylbutoxy)carbonylbenzoic acid
CID 174324982
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-(aminomethyl)-1-(3-ethylphenyl)pentan-1-one
CID 116574550
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-(3-pentan-2-yloxyphenyl)ethanamine
CID 107885455
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
methyl 3-propylbenzoate
CID 12861009
ethyl 3-(aminomethyl)benzoate
CID 15079215
2-hydroxy-1-(3-propylphenyl)pentan-1-one
CID 103453885

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 3-(2-aminoethyl)benzoate?
The IUPAC name of 2-methylpentyl 3-(2-aminoethyl)benzoate (CID 103284182) is 2-methylpentyl 3-(2-aminoethyl)benzoate.
What is the SMILES notation for 2-methylpentyl 3-(2-aminoethyl)benzoate?
The canonical SMILES for 2-methylpentyl 3-(2-aminoethyl)benzoate is CCCC(C)COC(=O)c1cccc(CCN)c1.
What is the InChIKey of 2-methylpentyl 3-(2-aminoethyl)benzoate?
The InChIKey is GRESHJLQCJRPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-12(2)11-18-15(17)14-7-4-6-13(10-14)8-9-16/h4,6-7,10,12H,3,5,8-9,11,16H2,1-2H3.
What are the key properties of 2-methylpentyl 3-(2-aminoethyl)benzoate?
2-methylpentyl 3-(2-aminoethyl)benzoate has a molecular weight of 249.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 3-(2-aminoethyl)benzoate is sourced from PubChem (CID 103284182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).