3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol

C12H17NO4 — CID 115122152

IUPAC3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
SMILESCc1cc2c(cc1CNCC(O)CO)OCO2
InChIInChI=1S/C12H17NO4/c1-8-2-11-12(17-7-16-11)3-9(8)4-13-5-10(15)6-14/h2-3,10,13-15H,4-7H2,1H3
InChIKeyTVZMVRPGLJMZMD-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.17
Rot. Bonds5

About 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol

3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol (PubChem CID 115122152) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
PubChem CID115122152
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
SMILESCc1cc2c(cc1CNCC(O)CO)OCO2
InChIInChI=1S/C12H17NO4/c1-8-2-11-12(17-7-16-11)3-9(8)4-13-5-10(15)6-14/h2-3,10,13-15H,4-7H2,1H3
InChIKeyTVZMVRPGLJMZMD-UHFFFAOYSA-N
XLogP0.17
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
3-[(2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122127
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122094
3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122097
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
CID 63295167
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
3-[(2,5-dimethylthiophen-3-yl)methylamino]propane-1,2-diol
CID 66177586
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol (CID 115122152) is 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol is Cc1cc2c(cc1CNCC(O)CO)OCO2.
What is the InChIKey of 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol?
The InChIKey is TVZMVRPGLJMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-2-11-12(17-7-16-11)3-9(8)4-13-5-10(15)6-14/h2-3,10,13-15H,4-7H2,1H3.
What are the key properties of 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol?
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol has a molecular weight of 239.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 115122152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).