(4-amino-3-propanoylphenyl) propanoate

C12H15NO3 — CID 54010386

IUPAC(4-amino-3-propanoylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(N)c(C(=O)CC)c1
InChIInChI=1S/C12H15NO3/c1-3-11(14)9-7-8(5-6-10(9)13)16-12(15)4-2/h5-7H,3-4,13H2,1-2H3
InChIKeyKRXYHPFRLDTABS-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.18
Rot. Bonds4

About (4-amino-3-propanoylphenyl) propanoate

(4-amino-3-propanoylphenyl) propanoate (PubChem CID 54010386) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4-amino-3-propanoylphenyl) propanoate.

Molecular Properties

Compound Name(4-amino-3-propanoylphenyl) propanoate
PubChem CID54010386
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4-amino-3-propanoylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(N)c(C(=O)CC)c1
InChIInChI=1S/C12H15NO3/c1-3-11(14)9-7-8(5-6-10(9)13)16-12(15)4-2/h5-7H,3-4,13H2,1-2H3
InChIKeyKRXYHPFRLDTABS-UHFFFAOYSA-N
XLogP2.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
CID 154648218
(4-propanoylphenyl) propanoate
CID 19170728
1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
CID 165442529
(4-amino-3-methylphenyl) butanoate
CID 70345434
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
(4-bromo-3-hydroxyphenyl) propanoate
CID 101452598
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
(2-amino-4-methoxyphenyl) propanoate
CID 163982026
1-(2-amino-4-hydroxyphenyl)propan-1-one
CID 22282751
[4-(aminomethyl)phenyl] propanoate
CID 23063742

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-propanoylphenyl) propanoate?
The IUPAC name of (4-amino-3-propanoylphenyl) propanoate (CID 54010386) is (4-amino-3-propanoylphenyl) propanoate.
What is the SMILES notation for (4-amino-3-propanoylphenyl) propanoate?
The canonical SMILES for (4-amino-3-propanoylphenyl) propanoate is CCC(=O)Oc1ccc(N)c(C(=O)CC)c1.
What is the InChIKey of (4-amino-3-propanoylphenyl) propanoate?
The InChIKey is KRXYHPFRLDTABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-11(14)9-7-8(5-6-10(9)13)16-12(15)4-2/h5-7H,3-4,13H2,1-2H3.
What are the key properties of (4-amino-3-propanoylphenyl) propanoate?
(4-amino-3-propanoylphenyl) propanoate has a molecular weight of 221.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-propanoylphenyl) propanoate is sourced from PubChem (CID 54010386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).