3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one

C13H19NO3 — CID 116826679

IUPAC3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(O)CN)c(C)c1C
InChIInChI=1S/C13H19NO3/c1-7-5-11(17-4)8(2)9(3)12(7)13(16)10(15)6-14/h5,10,15H,6,14H2,1-4H3
InChIKeyVXOISBRWXKSALH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one

3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one (PubChem CID 116826679) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
PubChem CID116826679
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(O)CN)c(C)c1C
InChIInChI=1S/C13H19NO3/c1-7-5-11(17-4)8(2)9(3)12(7)13(16)10(15)6-14/h5,10,15H,6,14H2,1-4H3
InChIKeyVXOISBRWXKSALH-UHFFFAOYSA-N
XLogP1.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
3-amino-2-hydroxy-1-(2,4,6-trimethylphenyl)propan-1-one
CID 116826580
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
3-amino-1-(5-chloro-2-methoxy-3-methylphenyl)-2-hydroxypropan-1-one
CID 116826612
3-amino-2-hydroxy-N-[(2-methoxy-4,5-dimethylphenyl)methyl]propanamide
CID 115180522
(3-aminocyclobutyl)-(4-methoxy-2,3,6-trimethylphenyl)methanone
CID 116917786
4-methoxy-N',N',2,3,6-pentamethylbenzohydrazide
CID 116848027
2-amino-1-(3,4-dimethoxy-2,6-dimethylphenyl)ethanol
CID 84689924
2-hydroxy-1-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propan-1-one
CID 116826840
3-amino-2-hydroxy-N-(2-methoxy-4,6-dimethylphenyl)-N-methylpropanamide
CID 115180432
2,5-dimethoxy-3,6-dimethylbenzoic acid
CID 23538696
N'-(4-methoxy-2,3,6-trimethylphenyl)methanediamine
CID 115225481

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one (CID 116826679) is 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one is COc1cc(C)c(C(=O)C(O)CN)c(C)c1C.
What is the InChIKey of 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one?
The InChIKey is VXOISBRWXKSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7-5-11(17-4)8(2)9(3)12(7)13(16)10(15)6-14/h5,10,15H,6,14H2,1-4H3.
What are the key properties of 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one?
3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 116826679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).