[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

C13H15ClN2O2 — CID 137460302

IUPAC[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ncco3)cccc21
InChIInChI=1S/C13H14N2O2.ClH/c14-8-12-10-2-1-3-11(9(10)4-6-16-12)13-15-5-7-17-13;/h1-3,5,7,12H,4,6,8,14H2;1H
InChIKeyVGGAYYZDGOABAA-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.34
Rot. Bonds2

About [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride

[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (PubChem CID 137460302) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
PubChem CID137460302
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
SMILESCl.NCC1OCCc2c(-c3ncco3)cccc21
InChIInChI=1S/C13H14N2O2.ClH/c14-8-12-10-2-1-3-11(9(10)4-6-16-12)13-15-5-7-17-13;/h1-3,5,7,12H,4,6,8,14H2;1H
InChIKeyVGGAYYZDGOABAA-UHFFFAOYSA-N
XLogP2.34
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[(1R)-5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460821
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460361
(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460198
[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460683
[(1S)-5-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460323
[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460421
[(1R)-5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460553
[(1R)-5-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 171496743
4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
CID 171496577
(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
CID 137460486

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The IUPAC name of [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride (CID 137460302) is [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The canonical SMILES for [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is Cl.NCC1OCCc2c(-c3ncco3)cccc21.
What is the InChIKey of [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
The InChIKey is VGGAYYZDGOABAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.ClH/c14-8-12-10-2-1-3-11(9(10)4-6-16-12)13-15-5-7-17-13;/h1-3,5,7,12H,4,6,8,14H2;1H.
What are the key properties of [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride?
[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride has a molecular weight of 266.73 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 137460302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).