2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol

C10H13NO4 — CID 162733869

IUPAC2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
SMILESCC(N)C(O)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO4/c1-6(11)10(12,13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6,12-13H,5,11H2,1H3
InChIKeyRXPZIQXKWCBGKJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.10
Rot. Bonds2

About 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol

2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol (PubChem CID 162733869) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol.

Molecular Properties

Compound Name2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
PubChem CID162733869
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol
SMILESCC(N)C(O)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO4/c1-6(11)10(12,13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6,12-13H,5,11H2,1H3
InChIKeyRXPZIQXKWCBGKJ-UHFFFAOYSA-N
XLogP-0.10
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
CID 63082063
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1,3-benzodioxol-5-yl-bis(dimethoxyphosphoryl)methanol
CID 11748942
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol?
The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol (CID 162733869) is 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol.
What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol?
The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol is CC(N)C(O)(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol?
The InChIKey is RXPZIQXKWCBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(11)10(12,13)7-2-3-8-9(4-7)15-5-14-8/h2-4,6,12-13H,5,11H2,1H3.
What are the key properties of 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol?
2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol has a molecular weight of 211.22 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-benzodioxol-5-yl)propane-1,1-diol is sourced from PubChem (CID 162733869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).