[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate

C11H16N2O2 — CID 174819921

IUPAC[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
SMILESCCc1cccc(OC(=O)CN)c1CN
InChIInChI=1S/C11H16N2O2/c1-2-8-4-3-5-10(9(8)6-12)15-11(14)7-13/h3-5H,2,6-7,12-13H2,1H3
InChIKeyROELOLKTUVSSRA-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.57
Rot. Bonds4

About [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate

[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate (PubChem CID 174819921) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
PubChem CID174819921
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate
SMILESCCc1cccc(OC(=O)CN)c1CN
InChIInChI=1S/C11H16N2O2/c1-2-8-4-3-5-10(9(8)6-12)15-11(14)7-13/h3-5H,2,6-7,12-13H2,1H3
InChIKeyROELOLKTUVSSRA-UHFFFAOYSA-N
XLogP0.57
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)-3-ethylphenyl] hydrogen carbonate
CID 141173050
2-(aminomethyl)-3-ethylphenol
CID 21467751
[2-(3,3-diethoxy-2-phenylpropyl)phenyl] 2-aminoacetate
CID 91304826
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
(2-chlorophenyl) 2-aminoacetate;hydrochloride
CID 174643390
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
CID 174486187
carbamic acid;2,3-diethylphenol;methanamine
CID 174684713
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
(2-cyano-3-ethylphenyl) propanoate
CID 175508930

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate?
The IUPAC name of [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate (CID 174819921) is [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate.
What is the SMILES notation for [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate?
The canonical SMILES for [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate is CCc1cccc(OC(=O)CN)c1CN.
What is the InChIKey of [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate?
The InChIKey is ROELOLKTUVSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-8-4-3-5-10(9(8)6-12)15-11(14)7-13/h3-5H,2,6-7,12-13H2,1H3.
What are the key properties of [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate?
[2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate has a molecular weight of 208.26 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-ethylphenyl] 2-aminoacetate is sourced from PubChem (CID 174819921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).