(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

C16H17NO3 — CID 10612157

IUPAC(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1
InChIKeyDYWYWIOQKKRAST-AWEZNQCLSA-N
MW271.32 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 10612157) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID10612157
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESOc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIInChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1
InChIKeyDYWYWIOQKKRAST-AWEZNQCLSA-N
XLogP2.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol (CID 10612157) is (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2.
What is the InChIKey of (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is DYWYWIOQKKRAST-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1.
What are the key properties of (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol?
(3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 271.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 10612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).