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

C11H16N2O2 — CID 116932852

IUPAC1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCc1cc2c(cc1C(N)CCN)OCO2
InChIInChI=1S/C11H16N2O2/c1-7-4-10-11(15-6-14-10)5-8(7)9(13)2-3-12/h4-5,9H,2-3,6,12-13H2,1H3
InChIKeyJWKDIUAJVUSUPR-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.07
Rot. Bonds3

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

1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (PubChem CID 116932852) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
PubChem CID116932852
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCc1cc2c(cc1C(N)CCN)OCO2
InChIInChI=1S/C11H16N2O2/c1-7-4-10-11(15-6-14-10)5-8(7)9(13)2-3-12/h4-5,9H,2-3,6,12-13H2,1H3
InChIKeyJWKDIUAJVUSUPR-UHFFFAOYSA-N
XLogP1.07
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 116933893
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1-N,1-N-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116905628
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
N,2-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116948789

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (CID 116932852) is 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.
What is the SMILES notation for 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The canonical SMILES for 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is Cc1cc2c(cc1C(N)CCN)OCO2.
What is the InChIKey of 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The InChIKey is JWKDIUAJVUSUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7-4-10-11(15-6-14-10)5-8(7)9(13)2-3-12/h4-5,9H,2-3,6,12-13H2,1H3.
What are the key properties of 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine has a molecular weight of 208.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 116932852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).