4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol

C15H23NO4 — CID 167179258

IUPAC4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol
SMILESCCOc1cccc2c1C(OCCCC(O)O)C(N)C2
InChIInChI=1S/C15H23NO4/c1-2-19-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)18/h3,5-6,11,13,15,17-18H,2,4,7-9,16H2,1H3
InChIKeyRYYQMMDPISNQHO-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.12
Rot. Bonds7

About 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol

4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol (PubChem CID 167179258) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol.

Molecular Properties

Compound Name4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol
PubChem CID167179258
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol
SMILESCCOc1cccc2c1C(OCCCC(O)O)C(N)C2
InChIInChI=1S/C15H23NO4/c1-2-19-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)18/h3,5-6,11,13,15,17-18H,2,4,7-9,16H2,1H3
InChIKeyRYYQMMDPISNQHO-UHFFFAOYSA-N
XLogP1.12
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
CID 166125387
methyl 4-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
CID 166125910
3-[(2-amino-7-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
CID 166125917
(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-amine
CID 96753063
(7-ethoxy-1-methyl-2,3-dihydroindol-2-yl)methanamine
CID 83860758
(2-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanol
CID 65410998
2-[(3-aminoazetidin-1-yl)methyl]-6-ethoxyphenol
CID 65244962
1-[1-(2-ethoxyphenyl)ethyl]-4-methylpyrrolidin-3-amine
CID 103575182
3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
CID 166125596
1-[1-(2-ethoxyphenyl)ethyl]azetidin-3-amine
CID 65244316
3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol
CID 145213155
3-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanal;methoxyethane
CID 166125690

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol?
The IUPAC name of 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol (CID 167179258) is 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol.
What is the SMILES notation for 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol?
The canonical SMILES for 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol is CCOc1cccc2c1C(OCCCC(O)O)C(N)C2.
What is the InChIKey of 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol?
The InChIKey is RYYQMMDPISNQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-19-12-6-3-5-10-9-11(16)15(14(10)12)20-8-4-7-13(17)18/h3,5-6,11,13,15,17-18H,2,4,7-9,16H2,1H3.
What are the key properties of 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol?
4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol has a molecular weight of 281.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol is sourced from PubChem (CID 167179258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).