1,3-benzodioxol-5-yl(dimethylamino)methanol

C10H13NO3 — CID 116909534

IUPAC1,3-benzodioxol-5-yl(dimethylamino)methanol
SMILESCN(C)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-11(2)10(12)7-3-4-8-9(5-7)14-6-13-8/h3-5,10,12H,6H2,1-2H3
InChIKeyZQBGWVREHCERMJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.97
Rot. Bonds2

About 1,3-benzodioxol-5-yl(dimethylamino)methanol

1,3-benzodioxol-5-yl(dimethylamino)methanol (PubChem CID 116909534) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(dimethylamino)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(dimethylamino)methanol
PubChem CID116909534
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1,3-benzodioxol-5-yl(dimethylamino)methanol
SMILESCN(C)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-11(2)10(12)7-3-4-8-9(5-7)14-6-13-8/h3-5,10,12H,6H2,1-2H3
InChIKeyZQBGWVREHCERMJ-UHFFFAOYSA-N
XLogP0.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
1-(1,3-benzodioxol-5-yl)-1-hydrazinyl-N,N-dimethylmethanamine
CID 116914858
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(dimethylamino)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl(dimethylamino)methanol (CID 116909534) is 1,3-benzodioxol-5-yl(dimethylamino)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl(dimethylamino)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl(dimethylamino)methanol is CN(C)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl(dimethylamino)methanol?
The InChIKey is ZQBGWVREHCERMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11(2)10(12)7-3-4-8-9(5-7)14-6-13-8/h3-5,10,12H,6H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl(dimethylamino)methanol?
1,3-benzodioxol-5-yl(dimethylamino)methanol has a molecular weight of 195.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(dimethylamino)methanol is sourced from PubChem (CID 116909534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).