methyl 3-(3-aminophenyl)propanoate;hydrochloride

C10H14ClNO2 — CID 67160868

IUPACmethyl 3-(3-aminophenyl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(N)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;/h2-4,7H,5-6,11H2,1H3;1H
InChIKeyUPXYAKKZOLELBU-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-(3-aminophenyl)propanoate;hydrochloride

methyl 3-(3-aminophenyl)propanoate;hydrochloride (PubChem CID 67160868) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)propanoate;hydrochloride
PubChem CID67160868
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namemethyl 3-(3-aminophenyl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cccc(N)c1.Cl
InChIInChI=1S/C10H13NO2.ClH/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;/h2-4,7H,5-6,11H2,1H3;1H
InChIKeyUPXYAKKZOLELBU-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(3-aminophenyl)propanoate;hydrochloride (CID 67160868) is methyl 3-(3-aminophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-aminophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-aminophenyl)propanoate;hydrochloride is COC(=O)CCc1cccc(N)c1.Cl.
What is the InChIKey of methyl 3-(3-aminophenyl)propanoate;hydrochloride?
The InChIKey is UPXYAKKZOLELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.ClH/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;/h2-4,7H,5-6,11H2,1H3;1H.
What are the key properties of methyl 3-(3-aminophenyl)propanoate;hydrochloride?
methyl 3-(3-aminophenyl)propanoate;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)propanoate;hydrochloride is sourced from PubChem (CID 67160868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).