aminomethyl 2-phenylbutanoate

C11H15NO2 — CID 175260963

IUPACaminomethyl 2-phenylbutanoate
SMILESCCC(C(=O)OCN)c1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-10(11(13)14-8-12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3
InChIKeyNOLYZNXULJKWIV-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.64
Rot. Bonds4

About aminomethyl 2-phenylbutanoate

aminomethyl 2-phenylbutanoate (PubChem CID 175260963) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is aminomethyl 2-phenylbutanoate.

Molecular Properties

Compound Nameaminomethyl 2-phenylbutanoate
PubChem CID175260963
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameaminomethyl 2-phenylbutanoate
SMILESCCC(C(=O)OCN)c1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-10(11(13)14-8-12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3
InChIKeyNOLYZNXULJKWIV-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylbutanoate;sulfane
CID 174662373
amino 2-phenylbutanoate
CID 21430295
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
2-methylbutyl 2-phenylbutanoate
CID 129279414
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
prop-2-ynyl 2-phenylbutanoate
CID 78790069
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethenyl 2-phenylbutanoate
CID 10932238
(2R)-2-phenylbutanamide
CID 139147476
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661

Frequently Asked Questions

What is the IUPAC name of aminomethyl 2-phenylbutanoate?
The IUPAC name of aminomethyl 2-phenylbutanoate (CID 175260963) is aminomethyl 2-phenylbutanoate.
What is the SMILES notation for aminomethyl 2-phenylbutanoate?
The canonical SMILES for aminomethyl 2-phenylbutanoate is CCC(C(=O)OCN)c1ccccc1.
What is the InChIKey of aminomethyl 2-phenylbutanoate?
The InChIKey is NOLYZNXULJKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-10(11(13)14-8-12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3.
What are the key properties of aminomethyl 2-phenylbutanoate?
aminomethyl 2-phenylbutanoate has a molecular weight of 193.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 2-phenylbutanoate is sourced from PubChem (CID 175260963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).