1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol

C12H18N2O3 — CID 115121438

IUPAC1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
SMILESCc1cc2c(cc1CNCC(O)CN)OCO2
InChIInChI=1S/C12H18N2O3/c1-8-2-11-12(17-7-16-11)3-9(8)5-14-6-10(15)4-13/h2-3,10,14-15H,4-7,13H2,1H3
InChIKeyHVJWMEIQMAWQNV-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.13
Rot. Bonds5

About 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol

1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol (PubChem CID 115121438) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
PubChem CID115121438
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
SMILESCc1cc2c(cc1CNCC(O)CN)OCO2
InChIInChI=1S/C12H18N2O3/c1-8-2-11-12(17-7-16-11)3-9(8)5-14-6-10(15)4-13/h2-3,10,14-15H,4-7,13H2,1H3
InChIKeyHVJWMEIQMAWQNV-UHFFFAOYSA-N
XLogP0.13
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115180595
1-amino-3-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 115121335
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
1-amino-3-[(2,3,4-trimethylphenyl)methylamino]propan-2-ol
CID 115121441
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
3-amino-2-hydroxy-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
CID 115180554
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
3-methyl-2-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,2-diamine
CID 115138139
4-amino-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pentanamide
CID 115156732

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol (CID 115121438) is 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol is Cc1cc2c(cc1CNCC(O)CN)OCO2.
What is the InChIKey of 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol?
The InChIKey is HVJWMEIQMAWQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-2-11-12(17-7-16-11)3-9(8)5-14-6-10(15)4-13/h2-3,10,14-15H,4-7,13H2,1H3.
What are the key properties of 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol?
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol has a molecular weight of 238.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol is sourced from PubChem (CID 115121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).