[3-(aminomethyl)phenyl] propanoate

C10H13NO2 — CID 174426533

IUPAC[3-(aminomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CN)c1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3
InChIKeyQLJSTPSWULLYIF-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.46
Rot. Bonds3

About [3-(aminomethyl)phenyl] propanoate

[3-(aminomethyl)phenyl] propanoate (PubChem CID 174426533) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl] propanoate.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl] propanoate
PubChem CID174426533
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name[3-(aminomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CN)c1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3
InChIKeyQLJSTPSWULLYIF-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl] propanoate
CID 23063742
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
phenyl propanoate
CID 161258381
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
CID 161494205
CID 161494205
(3-phosphonooxyphenyl) propanoate
CID 174701500
acetamide;phenyl propanoate
CID 175120271
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
(3-methylphenyl) 3-aminopropanoate
CID 82111471
[3-(2,6-dimethoxyphenyl)phenyl] propanoate
CID 142465207

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl] propanoate?
The IUPAC name of [3-(aminomethyl)phenyl] propanoate (CID 174426533) is [3-(aminomethyl)phenyl] propanoate.
What is the SMILES notation for [3-(aminomethyl)phenyl] propanoate?
The canonical SMILES for [3-(aminomethyl)phenyl] propanoate is CCC(=O)Oc1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl] propanoate?
The InChIKey is QLJSTPSWULLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3.
What are the key properties of [3-(aminomethyl)phenyl] propanoate?
[3-(aminomethyl)phenyl] propanoate has a molecular weight of 179.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl] propanoate is sourced from PubChem (CID 174426533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).