ethyl 2-[(3-aminophenyl)methylamino]acetate

C11H16N2O2 — CID 22569795

IUPACethyl 2-[(3-aminophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cccc(N)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)8-13-7-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3
InChIKeyDEEPMBABKIECFU-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.92
Rot. Bonds5

About ethyl 2-[(3-aminophenyl)methylamino]acetate

ethyl 2-[(3-aminophenyl)methylamino]acetate (PubChem CID 22569795) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-[(3-aminophenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-aminophenyl)methylamino]acetate
PubChem CID22569795
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 2-[(3-aminophenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cccc(N)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)8-13-7-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3
InChIKeyDEEPMBABKIECFU-UHFFFAOYSA-N
XLogP0.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
ethyl 2-(benzylamino)acetate;oxalic acid
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ethyl 2-[(3-propoxyphenyl)methylamino]acetate
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ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
ethyl 2-[(6-phenylmethoxynaphthalen-2-yl)methylamino]acetate
CID 86051914
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-aminophenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3-aminophenyl)methylamino]acetate (CID 22569795) is ethyl 2-[(3-aminophenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-aminophenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-aminophenyl)methylamino]acetate is CCOC(=O)CNCc1cccc(N)c1.
What is the InChIKey of ethyl 2-[(3-aminophenyl)methylamino]acetate?
The InChIKey is DEEPMBABKIECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)8-13-7-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3.
What are the key properties of ethyl 2-[(3-aminophenyl)methylamino]acetate?
ethyl 2-[(3-aminophenyl)methylamino]acetate has a molecular weight of 208.26 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-aminophenyl)methylamino]acetate is sourced from PubChem (CID 22569795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).