1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine

C12H18N2O2 — CID 115196599

IUPAC1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
SMILESCc1cc2c(cc1CNCC(C)N)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-3-11-12(16-7-15-11)4-10(8)6-14-5-9(2)13/h3-4,9,14H,5-7,13H2,1-2H3
InChIKeyIJCKNLOPSBLRIO-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.16
Rot. Bonds4

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

1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine (PubChem CID 115196599) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
PubChem CID115196599
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
SMILESCc1cc2c(cc1CNCC(C)N)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-3-11-12(16-7-15-11)4-10(8)6-14-5-9(2)13/h3-4,9,14H,5-7,13H2,1-2H3
InChIKeyIJCKNLOPSBLRIO-UHFFFAOYSA-N
XLogP1.16
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
1-N-[(2,4,5-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196543
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
4-amino-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pentanamide
CID 115156732
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115180595
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine (CID 115196599) is 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine is Cc1cc2c(cc1CNCC(C)N)OCO2.
What is the InChIKey of 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine?
The InChIKey is IJCKNLOPSBLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-3-11-12(16-7-15-11)4-10(8)6-14-5-9(2)13/h3-4,9,14H,5-7,13H2,1-2H3.
What are the key properties of 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine?
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 115196599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).