(2,4-diaminophenyl) propanoate

C9H12N2O2 — CID 89154714

IUPAC(2,4-diaminophenyl) propanoate
SMILESCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C9H12N2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h3-5H,2,10-11H2,1H3
InChIKeyIXSFMTKZXYKXIY-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.17
Rot. Bonds2

About (2,4-diaminophenyl) propanoate

(2,4-diaminophenyl) propanoate (PubChem CID 89154714) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2,4-diaminophenyl) propanoate.

Molecular Properties

Compound Name(2,4-diaminophenyl) propanoate
PubChem CID89154714
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2,4-diaminophenyl) propanoate
SMILESCCC(=O)Oc1ccc(N)cc1N
InChIInChI=1S/C9H12N2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h3-5H,2,10-11H2,1H3
InChIKeyIXSFMTKZXYKXIY-UHFFFAOYSA-N
XLogP1.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

(2-amino-4-methoxyphenyl) propanoate
CID 163982026
(2,4-diaminophenyl) decanoate
CID 142660533
(2,4-diaminophenyl) octanoate
CID 142660534
(2,4-diaminophenyl) hexadecanoate
CID 67045818
(4-aminothiophen-3-yl) propanoate;hydrochloride
CID 175421894
bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
CID 68566061
1-(2,4-diaminophenoxy)ethenol
CID 122504845
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
4-propoxybenzene-1,3-diamine
CID 69462115
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
CID 141054171
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
CID 141054164
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl) propanoate?
The IUPAC name of (2,4-diaminophenyl) propanoate (CID 89154714) is (2,4-diaminophenyl) propanoate.
What is the SMILES notation for (2,4-diaminophenyl) propanoate?
The canonical SMILES for (2,4-diaminophenyl) propanoate is CCC(=O)Oc1ccc(N)cc1N.
What is the InChIKey of (2,4-diaminophenyl) propanoate?
The InChIKey is IXSFMTKZXYKXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h3-5H,2,10-11H2,1H3.
What are the key properties of (2,4-diaminophenyl) propanoate?
(2,4-diaminophenyl) propanoate has a molecular weight of 180.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl) propanoate is sourced from PubChem (CID 89154714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).