(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one

C15H21NO2 — CID 92840490

IUPAC(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
SMILESCN(C)CC(C)(C)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H21NO2/c1-15(2,10-16(3)4)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyRVEZYORZPWJFEP-ZDUSSCGKSA-N
MW247.34 g/mol
LogP2.36
Rot. Bonds3

About (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one

(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one (PubChem CID 92840490) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
PubChem CID92840490
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
SMILESCN(C)CC(C)(C)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H21NO2/c1-15(2,10-16(3)4)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyRVEZYORZPWJFEP-ZDUSSCGKSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
CID 102480688
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
2-(3-methylpentan-3-yl)-2,3-dihydrochromen-4-one
CID 86188407
N-methyl-1-oxo-N-(1-phenylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 51188217
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
3-hydroperoxy-3,4-dihydroisochromen-1-one
CID 19760474
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 95325980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one (CID 92840490) is (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one is CN(C)CC(C)(C)[C@@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one?
The InChIKey is RVEZYORZPWJFEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,10-16(3)4)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one?
(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 92840490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).