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

C13H20N2O2 — CID 116948789

IUPACN,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCNC(c1cc2c(cc1C)OCO2)C(C)CN
InChIInChI=1S/C13H20N2O2/c1-8-4-11-12(17-7-16-11)5-10(8)13(15-3)9(2)6-14/h4-5,9,13,15H,6-7,14H2,1-3H3
InChIKeyFNTUGNYZRZCUEZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.58
Rot. Bonds4

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

N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (PubChem CID 116948789) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
PubChem CID116948789
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCNC(c1cc2c(cc1C)OCO2)C(C)CN
InChIInChI=1S/C13H20N2O2/c1-8-4-11-12(17-7-16-11)5-10(8)13(15-3)9(2)6-14/h4-5,9,13,15H,6-7,14H2,1-3H3
InChIKeyFNTUGNYZRZCUEZ-UHFFFAOYSA-N
XLogP1.58
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,2-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116948739
3-methyl-2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116960192
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
1-(5-chloro-4-methoxy-2-methylphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948716
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
1-N,4-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116950251
1-N,1-N-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116905628
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The IUPAC name of N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (CID 116948789) is N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The canonical SMILES for N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is CNC(c1cc2c(cc1C)OCO2)C(C)CN.
What is the InChIKey of N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The InChIKey is FNTUGNYZRZCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-4-11-12(17-7-16-11)5-10(8)13(15-3)9(2)6-14/h4-5,9,13,15H,6-7,14H2,1-3H3.
What are the key properties of N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 116948789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).