methyl 3-(3,4-diaminophenyl)propanoate

C10H14N2O2 — CID 122514005

IUPACmethyl 3-(3,4-diaminophenyl)propanoate
SMILESCOC(=O)CCc1ccc(N)c(N)c1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,11-12H2,1H3
InChIKeyFILRNKVYETWFHO-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.96
Rot. Bonds3

About methyl 3-(3,4-diaminophenyl)propanoate

methyl 3-(3,4-diaminophenyl)propanoate (PubChem CID 122514005) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 3-(3,4-diaminophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-diaminophenyl)propanoate
PubChem CID122514005
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl 3-(3,4-diaminophenyl)propanoate
SMILESCOC(=O)CCc1ccc(N)c(N)c1
InChIInChI=1S/C10H14N2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,11-12H2,1H3
InChIKeyFILRNKVYETWFHO-UHFFFAOYSA-N
XLogP0.96
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Aminophenylacetic acid
CID 14533
3-(4-Aminophenyl)propionic acid
CID 75451
4-(4-Aminophenyl)butanoic acid
CID 27049
p-Aminophenylacetic acid ethyl ester
CID 225219
3-(3-Aminophenyl)propionic acid
CID 2735406
n-Butyl 4-aminophenylacetate
CID 12238924
Methyl 3-(4-aminophenyl)propanoate
CID 417374
Tert-butyl 2-(4-aminophenyl)acetate
CID 2760930
Methyl 2-(4-aminophenyl)propionate
CID 3016109
Methyl 3-aminophenylacetate
CID 13054266
Ethyl 3-(4-aminophenyl)propanoate
CID 10442595
2-(4-Azaniumylphenyl)acetate
CID 139067909

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-diaminophenyl)propanoate?
The IUPAC name of methyl 3-(3,4-diaminophenyl)propanoate (CID 122514005) is methyl 3-(3,4-diaminophenyl)propanoate.
What is the SMILES notation for methyl 3-(3,4-diaminophenyl)propanoate?
The canonical SMILES for methyl 3-(3,4-diaminophenyl)propanoate is COC(=O)CCc1ccc(N)c(N)c1.
What is the InChIKey of methyl 3-(3,4-diaminophenyl)propanoate?
The InChIKey is FILRNKVYETWFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,11-12H2,1H3.
What are the key properties of methyl 3-(3,4-diaminophenyl)propanoate?
methyl 3-(3,4-diaminophenyl)propanoate has a molecular weight of 194.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-diaminophenyl)propanoate is sourced from PubChem (CID 122514005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).