3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one

C17H25NO2 — CID 116603807

IUPAC3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one
SMILESCCC(CC)(CN)C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C17H25NO2/c1-3-17(4-2,12-18)16(19)11-13-9-10-20-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12,18H2,1-2H3
InChIKeyKUQAAVACEULCJK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.28
Rot. Bonds6

About 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one

3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one (PubChem CID 116603807) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one
PubChem CID116603807
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one
SMILESCCC(CC)(CN)C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C17H25NO2/c1-3-17(4-2,12-18)16(19)11-13-9-10-20-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12,18H2,1-2H3
InChIKeyKUQAAVACEULCJK-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
CID 106487423
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethoxy-3-ethylpentan-2-one
CID 116747190
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 104769879
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
6-amino-1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-one
CID 116571971
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one (CID 116603807) is 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one is CCC(CC)(CN)C(=O)CC1CCOc2ccccc21.
What is the InChIKey of 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one?
The InChIKey is KUQAAVACEULCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-17(4-2,12-18)16(19)11-13-9-10-20-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one?
3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylpentan-2-one is sourced from PubChem (CID 116603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).