ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate

C11H16N2O2 — CID 174585118

IUPACethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)6-8-3-4-10(13)9(5-8)7-12/h3-5H,2,6-7,12-13H2,1H3
InChIKeyBDEBYYXKSRGWSW-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.83
Rot. Bonds4

About ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate

ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate (PubChem CID 174585118) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
PubChem CID174585118
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(CN)c1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)6-8-3-4-10(13)9(5-8)7-12/h3-5H,2,6-7,12-13H2,1H3
InChIKeyBDEBYYXKSRGWSW-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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

2-[4-amino-3-(aminomethyl)phenyl]-N-methoxy-N-methylacetamide
CID 174908949
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(3-methyl-4-propanoylphenyl)acetate
CID 134633131
ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate (CID 174585118) is ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate is CCOC(=O)Cc1ccc(N)c(CN)c1.
What is the InChIKey of ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate?
The InChIKey is BDEBYYXKSRGWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)6-8-3-4-10(13)9(5-8)7-12/h3-5H,2,6-7,12-13H2,1H3.
What are the key properties of ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate?
ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate has a molecular weight of 208.26 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate is sourced from PubChem (CID 174585118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).