[4-(aminomethyl)phenyl] propanoate

C10H13NO2 — CID 23063742

IUPAC[4-(aminomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CN)cc1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
InChIKeyQGLDUDQHLHOZGB-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.46
Rot. Bonds3

About [4-(aminomethyl)phenyl] propanoate

[4-(aminomethyl)phenyl] propanoate (PubChem CID 23063742) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] propanoate
PubChem CID23063742
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name[4-(aminomethyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CN)cc1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
InChIKeyQGLDUDQHLHOZGB-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-(2-aminopropyl)phenyl] propanoate
CID 67868475
[3-(aminomethyl)phenyl] propanoate
CID 174426533
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
CID 91530877
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
[4-(aminomethyl)phenyl] hydrogen carbonate
CID 140909552
(4-hydrazinylphenyl) propanoate
CID 57133052
phenyl propanoate
CID 161258381
[4-(aminomethyl)phenyl] 2-oxoacetate
CID 174371182
(4-propanoylphenyl) propanoate
CID 19170728
bis[4-[4-(aminomethyl)phenyl]phenyl] carbonate
CID 140708041
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] propanoate?
The IUPAC name of [4-(aminomethyl)phenyl] propanoate (CID 23063742) is [4-(aminomethyl)phenyl] propanoate.
What is the SMILES notation for [4-(aminomethyl)phenyl] propanoate?
The canonical SMILES for [4-(aminomethyl)phenyl] propanoate is CCC(=O)Oc1ccc(CN)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] propanoate?
The InChIKey is QGLDUDQHLHOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3.
What are the key properties of [4-(aminomethyl)phenyl] propanoate?
[4-(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 [4-(aminomethyl)phenyl] propanoate is sourced from PubChem (CID 23063742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).