ethyl 3-amino-3-(4-aminophenyl)propanoate

C11H16N2O2 — CID 90765917

IUPACethyl 3-amino-3-(4-aminophenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(N)cc1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,12-13H2,1H3
InChIKeyNQBKLDBGBHXCHM-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.22
Rot. Bonds4

About ethyl 3-amino-3-(4-aminophenyl)propanoate

ethyl 3-amino-3-(4-aminophenyl)propanoate (PubChem CID 90765917) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 3-amino-3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(4-aminophenyl)propanoate
PubChem CID90765917
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 3-amino-3-(4-aminophenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(N)cc1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,12-13H2,1H3
InChIKeyNQBKLDBGBHXCHM-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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 (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(4-aminophenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(4-aminophenyl)propanoate (CID 90765917) is ethyl 3-amino-3-(4-aminophenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(4-aminophenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(4-aminophenyl)propanoate is CCOC(=O)CC(N)c1ccc(N)cc1.
What is the InChIKey of ethyl 3-amino-3-(4-aminophenyl)propanoate?
The InChIKey is NQBKLDBGBHXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,12-13H2,1H3.
What are the key properties of ethyl 3-amino-3-(4-aminophenyl)propanoate?
ethyl 3-amino-3-(4-aminophenyl)propanoate has a molecular weight of 208.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(4-aminophenyl)propanoate is sourced from PubChem (CID 90765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).