2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol

C12H17NO5 — CID 107850799

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C12H17NO5/c14-5-12(6-15,7-16)13-4-9-2-1-3-10-11(9)18-8-17-10/h1-3,13-16H,4-8H2
InChIKeyOXGLASGCAPRIOQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.78
Rot. Bonds6

About 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol

2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850799) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850799
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cccc2c1OCO2
InChIInChI=1S/C12H17NO5/c14-5-12(6-15,7-16)13-4-9-2-1-3-10-11(9)18-8-17-10/h1-3,13-16H,4-8H2
InChIKeyOXGLASGCAPRIOQ-UHFFFAOYSA-N
XLogP-0.78
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 111432902
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
CID 113462710
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 107850799) is 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is OXGLASGCAPRIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-5-12(6-15,7-16)13-4-9-2-1-3-10-11(9)18-8-17-10/h1-3,13-16H,4-8H2.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol?
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 255.27 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).