[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide

C14H20N2O4 — CID 70507560

IUPAC[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide
SMILESCC(=O)OC(C)C(=O)c1ccc(CCN)cc1.NC=O
InChIInChI=1S/C13H17NO3.CH3NO/c1-9(17-10(2)15)13(16)12-5-3-11(4-6-12)7-8-14;2-1-3/h3-6,9H,7-8,14H2,1-2H3;1H,(H2,2,3)
InChIKeyYNLQQDVNWIWWNZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.42
Rot. Bonds5

About [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide

[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide (PubChem CID 70507560) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide.

Molecular Properties

Compound Name[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide
PubChem CID70507560
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide
SMILESCC(=O)OC(C)C(=O)c1ccc(CCN)cc1.NC=O
InChIInChI=1S/C13H17NO3.CH3NO/c1-9(17-10(2)15)13(16)12-5-3-11(4-6-12)7-8-14;2-1-3/h3-6,9H,7-8,14H2,1-2H3;1H,(H2,2,3)
InChIKeyYNLQQDVNWIWWNZ-UHFFFAOYSA-N
XLogP0.42
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] cyclohexanecarboxylate
CID 9502218
4-Methoxyacetylphenylalanine
CID 67832529
cyanomethyl (2S)-3-(4-acetylphenyl)-2-aminopropanoate
CID 69044856
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 24452993
2-(5-Aminopentoxy)-1-(4-fluorophenyl)ethanone
CID 84006702
[5-(Aminomethyl)oxolan-2-yl]-(3-fluoro-4-methylphenyl)methanone
CID 107129790
2-(2-Aminoethoxy)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129796
[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl] 2-aminoacetate
CID 11140226
phenacyl (2S)-2-amino-3-methylbutanoate
CID 12373796
Ethyl 3-[4-(6-aminohexanoyl)phenyl]propanoate
CID 13051285
Ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate
CID 13051286
Ethyl 4-[4-(2-aminoethyl)-phenyl-]4-oxobutanoate
CID 13826152

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide?
The IUPAC name of [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide (CID 70507560) is [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide.
What is the SMILES notation for [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide?
The canonical SMILES for [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide is CC(=O)OC(C)C(=O)c1ccc(CCN)cc1.NC=O.
What is the InChIKey of [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide?
The InChIKey is YNLQQDVNWIWWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.CH3NO/c1-9(17-10(2)15)13(16)12-5-3-11(4-6-12)7-8-14;2-1-3/h3-6,9H,7-8,14H2,1-2H3;1H,(H2,2,3).
What are the key properties of [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide?
[1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide has a molecular weight of 280.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-aminoethyl)phenyl]-1-oxopropan-2-yl] acetate;formamide is sourced from PubChem (CID 70507560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).