3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine

C12H19N3O2 — CID 115119619

IUPAC3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
SMILESCc1cc2c(cc1N(C)CC(N)CN)OCO2
InChIInChI=1S/C12H19N3O2/c1-8-3-11-12(17-7-16-11)4-10(8)15(2)6-9(14)5-13/h3-4,9H,5-7,13-14H2,1-2H3
InChIKeyJBXAWLKRMJDAMB-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.45
Rot. Bonds4

About 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine

3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine (PubChem CID 115119619) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
PubChem CID115119619
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
SMILESCc1cc2c(cc1N(C)CC(N)CN)OCO2
InChIInChI=1S/C12H19N3O2/c1-8-3-11-12(17-7-16-11)4-10(8)15(2)6-9(14)5-13/h3-4,9H,5-7,13-14H2,1-2H3
InChIKeyJBXAWLKRMJDAMB-UHFFFAOYSA-N
XLogP0.45
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
1-N-methyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
CID 115200549
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
1-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115135785
5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
CID 117038706

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine?
The IUPAC name of 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine (CID 115119619) is 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine.
What is the SMILES notation for 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine?
The canonical SMILES for 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine is Cc1cc2c(cc1N(C)CC(N)CN)OCO2.
What is the InChIKey of 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine?
The InChIKey is JBXAWLKRMJDAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-3-11-12(17-7-16-11)4-10(8)15(2)6-9(14)5-13/h3-4,9H,5-7,13-14H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine?
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine has a molecular weight of 237.30 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine is sourced from PubChem (CID 115119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).