(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol

C12H17NO2 — CID 58752436

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
SMILESCN(C)C[C@H]1OCc2ccccc2[C@@H]1O
InChIInChI=1S/C12H17NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyHQZXERVPZZRCQA-NEPJUHHUSA-N
MW207.27 g/mol
LogP1.18
Rot. Bonds2

About (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol

(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 58752436) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
PubChem CID58752436
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
SMILESCN(C)C[C@H]1OCc2ccccc2[C@@H]1O
InChIInChI=1S/C12H17NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyHQZXERVPZZRCQA-NEPJUHHUSA-N
XLogP1.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-2-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 70291111
3-[(dimethylamino)methyl]-1H-isochromen-4-one
CID 58752378
(1S,2R)-2-(diethylamino)-2,3-dihydro-1H-inden-1-ol
CID 131856725
1,3-dihydro-2-benzofuran-1-yl(trimethyl)silane
CID 85354149
3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 12794873
(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 134205919
1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 14230259
3-(1,3-dihydro-2-benzofuran-1-yl)propan-1-ol
CID 57246882
1-(2-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 151716486
N-methyl-1,3-dihydro-2-benzofuran-1-amine
CID 141076317
1-(iodomethyl)-1,3-dihydro-2-benzofuran
CID 138756847
(3S,4R)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-thiochromen-4-ol
CID 58752433

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol (CID 58752436) is (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol is CN(C)C[C@H]1OCc2ccccc2[C@@H]1O.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is HQZXERVPZZRCQA-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13(2)7-11-12(14)10-6-4-3-5-9(10)8-15-11/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol?
(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 207.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 58752436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).