3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride

C13H20ClNO3 — CID 15557309

IUPAC3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride
SMILESCC(C)NCC1(O)COc2ccccc2OC1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-10(2)14-7-13(15)8-16-11-5-3-4-6-12(11)17-9-13;/h3-6,10,14-15H,7-9H2,1-2H3;1H
InChIKeyPLEQBALQBLIISV-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.61
Rot. Bonds3

About 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride

3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride (PubChem CID 15557309) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride
PubChem CID15557309
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride
SMILESCC(C)NCC1(O)COc2ccccc2OC1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-10(2)14-7-13(15)8-16-11-5-3-4-6-12(11)17-9-13;/h3-6,10,14-15H,7-9H2,1-2H3;1H
InChIKeyPLEQBALQBLIISV-UHFFFAOYSA-N
XLogP1.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(+-)-Moprolol
CID 71213
(-)-Moprolol
CID 3034006
H-9/64
CID 3123920
Butamoxan
CID 20504
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H 87-07
CID 193122

Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride?
The IUPAC name of 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride (CID 15557309) is 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride is CC(C)NCC1(O)COc2ccccc2OC1.Cl.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride?
The InChIKey is PLEQBALQBLIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-10(2)14-7-13(15)8-16-11-5-3-4-6-12(11)17-9-13;/h3-6,10,14-15H,7-9H2,1-2H3;1H.
What are the key properties of 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride?
3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol;hydrochloride is sourced from PubChem (CID 15557309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).