2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

C22H29NO4 — CID 122498831

IUPAC2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H29NO4/c1-14(2)19-11-17(5-6-21(19)24)12-20-15(3)9-18(10-16(20)4)27-13-22(25)26-8-7-23/h5-6,9-11,14,24H,7-8,12-13,23H2,1-4H3
InChIKeyZMTCNEGCZNOCMJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.60
Rot. Bonds8

About 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122498831) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Name2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122498831
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H29NO4/c1-14(2)19-11-17(5-6-21(19)24)12-20-15(3)9-18(10-16(20)4)27-13-22(25)26-8-7-23/h5-6,9-11,14,24H,7-8,12-13,23H2,1-4H3
InChIKeyZMTCNEGCZNOCMJ-UHFFFAOYSA-N
XLogP3.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122498831) is 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is ZMTCNEGCZNOCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-14(2)19-11-17(5-6-21(19)24)12-20-15(3)9-18(10-16(20)4)27-13-22(25)26-8-7-23/h5-6,9-11,14,24H,7-8,12-13,23H2,1-4H3.
What are the key properties of 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 371.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122498831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).