3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one

C16H23NO2 — CID 116553580

IUPAC3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H23NO2/c1-11(2)9-14(17)15(18)10-16-13-6-4-3-5-12(13)7-8-19-16/h3-6,11,14,16H,7-10,17H2,1-2H3
InChIKeyTXZYXOCXPUTXCV-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.63
Rot. Bonds5

About 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one

3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one (PubChem CID 116553580) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
PubChem CID116553580
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H23NO2/c1-11(2)9-14(17)15(18)10-16-13-6-4-3-5-12(13)7-8-19-16/h3-6,11,14,16H,7-10,17H2,1-2H3
InChIKeyTXZYXOCXPUTXCV-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
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N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylacetamide;hydrochloride
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2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
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2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
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1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
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CID 116597181
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one (CID 116553580) is 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one is CC(C)CC(N)C(=O)CC1OCCc2ccccc21.
What is the InChIKey of 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one?
The InChIKey is TXZYXOCXPUTXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)9-14(17)15(18)10-16-13-6-4-3-5-12(13)7-8-19-16/h3-6,11,14,16H,7-10,17H2,1-2H3.
What are the key properties of 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one?
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one has a molecular weight of 261.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one is sourced from PubChem (CID 116553580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).