[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium

C13H16NO3+ — CID 6329331

IUPAC[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium
SMILESC#[N+]C(COC(C)=O)Cc1ccc(OC)cc1
InChIInChI=1S/C13H16NO3/c1-10(15)17-9-12(14-2)8-11-4-6-13(16-3)7-5-11/h2,4-7,12H,8-9H2,1,3H3/q+1
InChIKeyJVHZZWULRKUWRW-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.13
Rot. Bonds5

About [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium

[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium (PubChem CID 6329331) has the molecular formula C13H16NO3+ and a molecular weight of 234.28 g/mol. Its IUPAC name is [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium
PubChem CID6329331
Molecular FormulaC13H16NO3+
Molecular Weight234.28 g/mol
Exact Mass234.11
IUPAC Name[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium
SMILESC#[N+]C(COC(C)=O)Cc1ccc(OC)cc1
InChIInChI=1S/C13H16NO3/c1-10(15)17-9-12(14-2)8-11-4-6-13(16-3)7-5-11/h2,4-7,12H,8-9H2,1,3H3/q+1
InChIKeyJVHZZWULRKUWRW-UHFFFAOYSA-N
XLogP2.13
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
CID 15668336
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl] acetate
CID 11323292
[(2R)-4-hydroxy-2-[(4-methoxyphenyl)methoxy]butyl] acetate
CID 11448551
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium?
The IUPAC name of [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium (CID 6329331) is [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium.
What is the SMILES notation for [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium?
The canonical SMILES for [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium is C#[N+]C(COC(C)=O)Cc1ccc(OC)cc1.
What is the InChIKey of [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium?
The InChIKey is JVHZZWULRKUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO3/c1-10(15)17-9-12(14-2)8-11-4-6-13(16-3)7-5-11/h2,4-7,12H,8-9H2,1,3H3/q+1.
What are the key properties of [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium?
[1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium has a molecular weight of 234.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-(4-methoxyphenyl)propan-2-yl]-methylidyneazanium is sourced from PubChem (CID 6329331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).