2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid

C17H25NO3 — CID 107683929

IUPAC2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid
SMILESCCCNC1CCc2cc(OCC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C17H25NO3/c1-4-9-18-15-8-5-12-10-13(6-7-14(12)15)21-11-17(2,3)16(19)20/h6-7,10,15,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyWZIUPRXROSNTOG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds7

About 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid

2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid (PubChem CID 107683929) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid
PubChem CID107683929
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid
SMILESCCCNC1CCc2cc(OCC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C17H25NO3/c1-4-9-18-15-8-5-12-10-13(6-7-14(12)15)21-11-17(2,3)16(19)20/h6-7,10,15,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyWZIUPRXROSNTOG-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 107683871
N,N-dimethyl-2-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetamide
CID 107683897
N-cyclopropyl-2-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetamide
CID 107684032
5-pentan-3-yloxy-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 107683877
5-[2-(dimethylamino)ethoxy]-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 107684000
5-butan-2-yloxy-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 107683888
5-[(3-methyl-1,2-oxazol-5-yl)methoxy]-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 107683923
6-(4-methoxybutoxy)-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 104647002
ethyl 2-[[1-(ethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoate
CID 107683817
N-cyclopropyl-3-[[1-(ethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanamide
CID 107683586
2-[[1-(ethylamino)-2,3-dihydro-1H-inden-5-yl]oxy]-N-(2-methylpropyl)acetamide
CID 107683613
ethyl 2-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 107683229

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid (CID 107683929) is 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid is CCCNC1CCc2cc(OCC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid?
The InChIKey is WZIUPRXROSNTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-9-18-15-8-5-12-10-13(6-7-14(12)15)21-11-17(2,3)16(19)20/h6-7,10,15,18H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid?
2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[1-(propylamino)-2,3-dihydro-1H-inden-5-yl]oxy]propanoic acid is sourced from PubChem (CID 107683929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).