4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one

C18H25NO2 — CID 166125499

IUPAC4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one
SMILESCCC1CC1C(=O)CCCOc1cccc2c1CC(N)C2
InChIInChI=1S/C18H25NO2/c1-2-12-10-15(12)17(20)6-4-8-21-18-7-3-5-13-9-14(19)11-16(13)18/h3,5,7,12,14-15H,2,4,6,8-11,19H2,1H3
InChIKeyPQXKMICNBGSWHV-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.89
Rot. Bonds7

About 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one

4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one (PubChem CID 166125499) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one.

Molecular Properties

Compound Name4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one
PubChem CID166125499
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one
SMILESCCC1CC1C(=O)CCCOc1cccc2c1CC(N)C2
InChIInChI=1S/C18H25NO2/c1-2-12-10-15(12)17(20)6-4-8-21-18-7-3-5-13-9-14(19)11-16(13)18/h3,5,7,12,14-15H,2,4,6,8-11,19H2,1H3
InChIKeyPQXKMICNBGSWHV-UHFFFAOYSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]propan-2-one
CID 166125808
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 166125883
methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166126168
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125946
ethyl 2-(2-amino-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125661
octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 145001014
methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
CID 166125387
3-(6-amino-5,6,7,8-tetrahydronaphthalen-1-yl)propyl acetate;hydrobromide
CID 67424820
5-(2-amino-7-ethoxy-2,3-dihydro-1H-inden-5-yl)pentanoic acid
CID 166126182
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
CID 166125549
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one?
The IUPAC name of 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one (CID 166125499) is 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one.
What is the SMILES notation for 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one?
The canonical SMILES for 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one is CCC1CC1C(=O)CCCOc1cccc2c1CC(N)C2.
What is the InChIKey of 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one?
The InChIKey is PQXKMICNBGSWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-12-10-15(12)17(20)6-4-8-21-18-7-3-5-13-9-14(19)11-16(13)18/h3,5,7,12,14-15H,2,4,6,8-11,19H2,1H3.
What are the key properties of 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one?
4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one has a molecular weight of 287.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-(2-ethylcyclopropyl)butan-1-one is sourced from PubChem (CID 166125499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).