2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate

C19H31NO3 — CID 175386643

IUPAC2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
SMILESCCCCc1cc(CCC(=O)OCCN)cc(CCCC)c1O
InChIInChI=1S/C19H31NO3/c1-3-5-7-16-13-15(9-10-18(21)23-12-11-20)14-17(19(16)22)8-6-4-2/h13-14,22H,3-12,20H2,1-2H3
InChIKeyANPZFDKJXOFNIR-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.51
Rot. Bonds11

About 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate

2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate (PubChem CID 175386643) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
PubChem CID175386643
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
SMILESCCCCc1cc(CCC(=O)OCCN)cc(CCCC)c1O
InChIInChI=1S/C19H31NO3/c1-3-5-7-16-13-15(9-10-18(21)23-12-11-20)14-17(19(16)22)8-6-4-2/h13-14,22H,3-12,20H2,1-2H3
InChIKeyANPZFDKJXOFNIR-UHFFFAOYSA-N
XLogP3.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
[3-[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxy]-2,2-bis[3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoyloxymethyl]propyl] 3-(3-butyl-4-hydroxy-5-propan-2-ylphenyl)propanoate
CID 20544399
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
propyl 3-(3-butyl-2-hydroxyphenyl)propanoate
CID 22644112
2-(aminomethyl)-4,6-dibutylphenol
CID 167065415
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate (CID 175386643) is 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate is CCCCc1cc(CCC(=O)OCCN)cc(CCCC)c1O.
What is the InChIKey of 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
The InChIKey is ANPZFDKJXOFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-3-5-7-16-13-15(9-10-18(21)23-12-11-20)14-17(19(16)22)8-6-4-2/h13-14,22H,3-12,20H2,1-2H3.
What are the key properties of 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate?
2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate has a molecular weight of 321.46 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 175386643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).