4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol

C16H17NO3 — CID 867998

IUPAC4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
SMILESOc1ccc(CNC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO3/c18-13-7-5-12(6-8-13)9-17-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-8,14,17-18H,9-11H2/t14-/m0/s1
InChIKeyWVOHRECPJRMTKM-AWEZNQCLSA-N
MW271.32 g/mol
LogP2.32
Rot. Bonds4

About 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol

4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol (PubChem CID 867998) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
PubChem CID867998
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
SMILESOc1ccc(CNC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C16H17NO3/c18-13-7-5-12(6-8-13)9-17-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-8,14,17-18H,9-11H2/t14-/m0/s1
InChIKeyWVOHRECPJRMTKM-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

Analyze 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 83232405
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 97244063
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
CID 43204652
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417109
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47009023

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol?
The IUPAC name of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol (CID 867998) is 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol.
What is the SMILES notation for 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol?
The canonical SMILES for 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol is Oc1ccc(CNC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol?
The InChIKey is WVOHRECPJRMTKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17NO3/c18-13-7-5-12(6-8-13)9-17-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-8,14,17-18H,9-11H2/t14-/m0/s1.
What are the key properties of 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol?
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol 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 4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol is sourced from PubChem (CID 867998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).