4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol

C16H17NO4 — CID 43182111

IUPAC4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2COc3ccccc3O2)cc1O
InChIInChI=1S/C16H17NO4/c18-13-6-5-11(7-14(13)19)8-17-9-12-10-20-15-3-1-2-4-16(15)21-12/h1-7,12,17-19H,8-10H2
InChIKeySFSCCISWDISKDV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.03
Rot. Bonds4

About 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol

4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol (PubChem CID 43182111) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
PubChem CID43182111
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
SMILESOc1ccc(CNCC2COc3ccccc3O2)cc1O
InChIInChI=1S/C16H17NO4/c18-13-6-5-11(7-14(13)19)8-17-9-12-10-20-15-3-1-2-4-16(15)21-12/h1-7,12,17-19H,8-10H2
InChIKeySFSCCISWDISKDV-UHFFFAOYSA-N
XLogP2.03
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 83232405
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 97244063
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47009023
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol (CID 43182111) is 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol is Oc1ccc(CNCC2COc3ccccc3O2)cc1O.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol?
The InChIKey is SFSCCISWDISKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-13-6-5-11(7-14(13)19)8-17-9-12-10-20-15-3-1-2-4-16(15)21-12/h1-7,12,17-19H,8-10H2.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol?
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol has a molecular weight of 287.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).