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

C12H18N2O2 — CID 115196459

IUPAC1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
SMILESCc1cc2c(cc1N(C)CC(C)N)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-4-11-12(16-7-15-11)5-10(8)14(3)6-9(2)13/h4-5,9H,6-7,13H2,1-3H3
InChIKeyPFPDIYGROMWRMC-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.51
Rot. Bonds3

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

1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine (PubChem CID 115196459) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
PubChem CID115196459
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
SMILESCc1cc2c(cc1N(C)CC(C)N)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-4-11-12(16-7-15-11)5-10(8)14(3)6-9(2)13/h4-5,9H,6-7,13H2,1-3H3
InChIKeyPFPDIYGROMWRMC-UHFFFAOYSA-N
XLogP1.51
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
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
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,1-N-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116905628
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 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine (CID 115196459) is 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine is Cc1cc2c(cc1N(C)CC(C)N)OCO2.
What is the InChIKey of 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The InChIKey is PFPDIYGROMWRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-4-11-12(16-7-15-11)5-10(8)14(3)6-9(2)13/h4-5,9H,6-7,13H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine is sourced from PubChem (CID 115196459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).