2-(3-aminophenyl)propanoate

C9H10NO2- — CID 71650577

IUPAC2-(3-aminophenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(N)c1
InChIInChI=1S/C9H11NO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3,(H,11,12)/p-1
InChIKeyUMVOCNFWVVRKKE-UHFFFAOYSA-M
MW164.18 g/mol
LogP0.12
Rot. Bonds2

About 2-(3-aminophenyl)propanoate

2-(3-aminophenyl)propanoate (PubChem CID 71650577) has the molecular formula C9H10NO2- and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name2-(3-aminophenyl)propanoate
PubChem CID71650577
Molecular FormulaC9H10NO2-
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name2-(3-aminophenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(N)c1
InChIInChI=1S/C9H11NO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3,(H,11,12)/p-1
InChIKeyUMVOCNFWVVRKKE-UHFFFAOYSA-M
XLogP0.12
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methylphenyl)propanoate
CID 86312552
sodium 2-(3-methylphenyl)propanoate
CID 23706698
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
2-(3-aminophenyl)-N-cyclopropylpropanamide
CID 106590663
2-(3-aminophenyl)-N-methoxy-N-methylpropanamide
CID 106590965
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-(3-aminophenyl)-N-(3,3-dimethylbutyl)propanamide
CID 106591847
2-(3-aminophenyl)-N-(4-methylphenyl)propanamide
CID 106590701
2-(3-aminophenyl)-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 106591920

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)propanoate?
The IUPAC name of 2-(3-aminophenyl)propanoate (CID 71650577) is 2-(3-aminophenyl)propanoate.
What is the SMILES notation for 2-(3-aminophenyl)propanoate?
The canonical SMILES for 2-(3-aminophenyl)propanoate is CC(C(=O)[O-])c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)propanoate?
The InChIKey is UMVOCNFWVVRKKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,10H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(3-aminophenyl)propanoate?
2-(3-aminophenyl)propanoate has a molecular weight of 164.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)propanoate is sourced from PubChem (CID 71650577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).