(2-amino-1,3-dihydroinden-2-yl) butanoate

C13H17NO2 — CID 174556111

IUPAC(2-amino-1,3-dihydroinden-2-yl) butanoate
SMILESCCCC(=O)OC1(N)Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-5-12(15)16-13(14)8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyGGQLKDOOCFTGAH-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.78
Rot. Bonds3

About (2-amino-1,3-dihydroinden-2-yl) butanoate

(2-amino-1,3-dihydroinden-2-yl) butanoate (PubChem CID 174556111) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-amino-1,3-dihydroinden-2-yl) butanoate.

Molecular Properties

Compound Name(2-amino-1,3-dihydroinden-2-yl) butanoate
PubChem CID174556111
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2-amino-1,3-dihydroinden-2-yl) butanoate
SMILESCCCC(=O)OC1(N)Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-5-12(15)16-13(14)8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyGGQLKDOOCFTGAH-UHFFFAOYSA-N
XLogP1.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-1-phenyl-3H-indol-2-yl] butanoate
CID 70819391
ethyl 2-[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 94425197
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
ethyl butanoate;phthalic acid
CID 175043682
[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate
CID 67698999
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
phenyl butanoate
CID 20354
ethyl 2-[2-(methylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 65236228
3,4-dihydro-1H-isoquinolin-2-yl butanoate
CID 57121253
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-dihydroinden-2-yl) butanoate?
The IUPAC name of (2-amino-1,3-dihydroinden-2-yl) butanoate (CID 174556111) is (2-amino-1,3-dihydroinden-2-yl) butanoate.
What is the SMILES notation for (2-amino-1,3-dihydroinden-2-yl) butanoate?
The canonical SMILES for (2-amino-1,3-dihydroinden-2-yl) butanoate is CCCC(=O)OC1(N)Cc2ccccc2C1.
What is the InChIKey of (2-amino-1,3-dihydroinden-2-yl) butanoate?
The InChIKey is GGQLKDOOCFTGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-5-12(15)16-13(14)8-10-6-3-4-7-11(10)9-13/h3-4,6-7H,2,5,8-9,14H2,1H3.
What are the key properties of (2-amino-1,3-dihydroinden-2-yl) butanoate?
(2-amino-1,3-dihydroinden-2-yl) butanoate has a molecular weight of 219.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-dihydroinden-2-yl) butanoate is sourced from PubChem (CID 174556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).