phenyl 2-(aminomethyl)butanoate

C11H15NO2 — CID 174556274

IUPACphenyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)Oc1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-9(8-12)11(13)14-10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3
InChIKeyWAJFGPNRUYXLHD-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.58
Rot. Bonds4

About phenyl 2-(aminomethyl)butanoate

phenyl 2-(aminomethyl)butanoate (PubChem CID 174556274) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is phenyl 2-(aminomethyl)butanoate.

Molecular Properties

Compound Namephenyl 2-(aminomethyl)butanoate
PubChem CID174556274
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namephenyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)Oc1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-9(8-12)11(13)14-10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3
InChIKeyWAJFGPNRUYXLHD-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.58
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

phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
phenyl 2-ethylhexanoate
CID 11106897
phenyl 2-ethylpent-4-enoate
CID 86014325
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
phenyl 3-bromo-2-methylpentanoate
CID 151877652
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 2-hydroxypentanoate
CID 141237122
2-phenoxycarbonylpentanoic acid
CID 54073131
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
butane;phenyl carbamate
CID 145076324

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(aminomethyl)butanoate?
The IUPAC name of phenyl 2-(aminomethyl)butanoate (CID 174556274) is phenyl 2-(aminomethyl)butanoate.
What is the SMILES notation for phenyl 2-(aminomethyl)butanoate?
The canonical SMILES for phenyl 2-(aminomethyl)butanoate is CCC(CN)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(aminomethyl)butanoate?
The InChIKey is WAJFGPNRUYXLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-9(8-12)11(13)14-10-6-4-3-5-7-10/h3-7,9H,2,8,12H2,1H3.
What are the key properties of phenyl 2-(aminomethyl)butanoate?
phenyl 2-(aminomethyl)butanoate has a molecular weight of 193.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(aminomethyl)butanoate is sourced from PubChem (CID 174556274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).