2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol

C23H17NO5 — CID 22664077

IUPAC2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol
SMILESNC(C1=COc2ccccc2O1)(C1=COc2ccccc2O1)c1ccccc1O
InChIInChI=1S/C23H17NO5/c24-23(15-7-1-2-8-16(15)25,21-13-26-17-9-3-5-11-19(17)28-21)22-14-27-18-10-4-6-12-20(18)29-22/h1-14,25H,24H2
InChIKeySVOCBNUACRJALB-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.17
Rot. Bonds3

About 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol

2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol (PubChem CID 22664077) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol.

Molecular Properties

Compound Name2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol
PubChem CID22664077
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol
SMILESNC(C1=COc2ccccc2O1)(C1=COc2ccccc2O1)c1ccccc1O
InChIInChI=1S/C23H17NO5/c24-23(15-7-1-2-8-16(15)25,21-13-26-17-9-3-5-11-19(17)28-21)22-14-27-18-10-4-6-12-20(18)29-22/h1-14,25H,24H2
InChIKeySVOCBNUACRJALB-UHFFFAOYSA-N
XLogP4.17
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol?
The IUPAC name of 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol (CID 22664077) is 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol.
What is the SMILES notation for 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol?
The canonical SMILES for 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol is NC(C1=COc2ccccc2O1)(C1=COc2ccccc2O1)c1ccccc1O.
What is the InChIKey of 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol?
The InChIKey is SVOCBNUACRJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c24-23(15-7-1-2-8-16(15)25,21-13-26-17-9-3-5-11-19(17)28-21)22-14-27-18-10-4-6-12-20(18)29-22/h1-14,25H,24H2.
What are the key properties of 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol?
2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol has a molecular weight of 387.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-bis(1,4-benzodioxin-3-yl)methyl]phenol is sourced from PubChem (CID 22664077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).