1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one

C21H27NO3 — CID 159565620

IUPAC1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
SMILESCc1cc(OCC(=O)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H27NO3/c1-13(2)19-9-16(5-6-21(19)24)10-20-14(3)7-18(8-15(20)4)25-12-17(23)11-22/h5-9,13,24H,10-12,22H2,1-4H3
InChIKeyMHDVLCOCFBITER-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.63
Rot. Bonds7

About 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one

1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one (PubChem CID 159565620) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
PubChem CID159565620
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
SMILESCc1cc(OCC(=O)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H27NO3/c1-13(2)19-9-16(5-6-21(19)24)10-20-14(3)7-18(8-15(20)4)25-12-17(23)11-22/h5-9,13,24H,10-12,22H2,1-4H3
InChIKeyMHDVLCOCFBITER-UHFFFAOYSA-N
XLogP3.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
CID 157479704
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
CID 122498824
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
CID 162651838
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?
The IUPAC name of 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one (CID 159565620) is 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one.
What is the SMILES notation for 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?
The canonical SMILES for 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one is Cc1cc(OCC(=O)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?
The InChIKey is MHDVLCOCFBITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13(2)19-9-16(5-6-21(19)24)10-20-14(3)7-18(8-15(20)4)25-12-17(23)11-22/h5-9,13,24H,10-12,22H2,1-4H3.
What are the key properties of 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one has a molecular weight of 341.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one is sourced from PubChem (CID 159565620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).