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

C23H31NO4 — CID 122475662

IUPAC1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3
InChIKeyDOPLAHJRDNOTFI-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.99
Rot. Bonds8

About 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122475662) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Name1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122475662
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3
InChIKeyDOPLAHJRDNOTFI-UHFFFAOYSA-N
XLogP3.99
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122475662) is 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OC(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is DOPLAHJRDNOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-14(2)20-10-18(6-7-22(20)25)11-21-15(3)8-19(9-16(21)4)27-13-23(26)28-17(5)12-24/h6-10,14,17,25H,11-13,24H2,1-5H3.
What are the key properties of 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 385.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122475662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).