ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate

C15H21NO4 — CID 166125946

IUPACethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(O)c2c1CC(N)C2
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)4-3-7-20-14-6-5-13(17)11-8-10(16)9-12(11)14/h5-6,10,17H,2-4,7-9,16H2,1H3
InChIKeyHNHUGMCHTHMNTQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.54
Rot. Bonds6

About ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate

ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate (PubChem CID 166125946) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
PubChem CID166125946
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(O)c2c1CC(N)C2
InChIInChI=1S/C15H21NO4/c1-2-19-15(18)4-3-7-20-14-6-5-13(17)11-8-10(16)9-12(11)14/h5-6,10,17H,2-4,7-9,16H2,1H3
InChIKeyHNHUGMCHTHMNTQ-UHFFFAOYSA-N
XLogP1.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate with MolForge

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Related Compounds

ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125619
ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371
methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 166125883
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
CID 166125748
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]butanoate
CID 12821844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The IUPAC name of ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate (CID 166125946) is ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate.
What is the SMILES notation for ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The canonical SMILES for ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate is CCOC(=O)CCCOc1ccc(O)c2c1CC(N)C2.
What is the InChIKey of ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
The InChIKey is HNHUGMCHTHMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-19-15(18)4-3-7-20-14-6-5-13(17)11-8-10(16)9-12(11)14/h5-6,10,17H,2-4,7-9,16H2,1H3.
What are the key properties of ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate?
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate is sourced from PubChem (CID 166125946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).