[4-(aminomethyl)phenyl] 2-acetyloxypropanoate

C12H15NO4 — CID 91155705

IUPAC[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)Oc1ccc(CN)cc1
InChIInChI=1S/C12H15NO4/c1-8(16-9(2)14)12(15)17-11-5-3-10(7-13)4-6-11/h3-6,8H,7,13H2,1-2H3
InChIKeyQTXJLTFFMARPDO-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.00
Rot. Bonds4

About [4-(aminomethyl)phenyl] 2-acetyloxypropanoate

[4-(aminomethyl)phenyl] 2-acetyloxypropanoate (PubChem CID 91155705) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 2-acetyloxypropanoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
PubChem CID91155705
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[4-(aminomethyl)phenyl] 2-acetyloxypropanoate
SMILESCC(=O)OC(C)C(=O)Oc1ccc(CN)cc1
InChIInChI=1S/C12H15NO4/c1-8(16-9(2)14)12(15)17-11-5-3-10(7-13)4-6-11/h3-6,8H,7,13H2,1-2H3
InChIKeyQTXJLTFFMARPDO-UHFFFAOYSA-N
XLogP1.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
[4-(aminomethyl)phenyl] propanoate
CID 23063742
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
3-[4-(aminomethyl)phenoxy]-2-methylpropanamide
CID 43311802
2-(2-aminoacetyl)oxypropyl 2-(4-acetyloxyphenyl)acetate
CID 176672900
[(1R)-1-[4-(aminomethyl)phenyl]but-3-enyl] acetate
CID 174735111
2-[4-(aminomethyl)phenoxy]-N-propylpropanamide
CID 43115802
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 2-acetyloxypropanoate?
The IUPAC name of [4-(aminomethyl)phenyl] 2-acetyloxypropanoate (CID 91155705) is [4-(aminomethyl)phenyl] 2-acetyloxypropanoate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 2-acetyloxypropanoate?
The canonical SMILES for [4-(aminomethyl)phenyl] 2-acetyloxypropanoate is CC(=O)OC(C)C(=O)Oc1ccc(CN)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 2-acetyloxypropanoate?
The InChIKey is QTXJLTFFMARPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(16-9(2)14)12(15)17-11-5-3-10(7-13)4-6-11/h3-6,8H,7,13H2,1-2H3.
What are the key properties of [4-(aminomethyl)phenyl] 2-acetyloxypropanoate?
[4-(aminomethyl)phenyl] 2-acetyloxypropanoate has a molecular weight of 237.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 2-acetyloxypropanoate is sourced from PubChem (CID 91155705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).