4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol

C16H17NO3 — CID 115603263

IUPAC4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCc2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H17NO3/c18-14-6-4-12(5-7-14)10-17-11-13-2-1-3-15-16(13)20-9-8-19-15/h1-7,17-18H,8-11H2
InChIKeyUEBRTYXNBFKUBW-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.45
Rot. Bonds4

About 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol

4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol (PubChem CID 115603263) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
PubChem CID115603263
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCc2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H17NO3/c18-14-6-4-12(5-7-14)10-17-11-13-2-1-3-15-16(13)20-9-8-19-15/h1-7,17-18H,8-11H2
InChIKeyUEBRTYXNBFKUBW-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 47059688
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
CID 47626823
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
CID 120509959
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol (CID 115603263) is 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol is Oc1ccc(CNCc2cccc3c2OCCO3)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol?
The InChIKey is UEBRTYXNBFKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14-6-4-12(5-7-14)10-17-11-13-2-1-3-15-16(13)20-9-8-19-15/h1-7,17-18H,8-11H2.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol?
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol has a molecular weight of 271.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol is sourced from PubChem (CID 115603263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).