1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine

C13H20N2O2 — CID 83960574

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(2)11(14)7-15-6-10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,15H,6-8,14H2,1-2H3
InChIKeyQSZSQTMLUQLHEU-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.49
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine

1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine (PubChem CID 83960574) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
PubChem CID83960574
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(2)11(14)7-15-6-10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,15H,6-8,14H2,1-2H3
InChIKeyQSZSQTMLUQLHEU-UHFFFAOYSA-N
XLogP1.49
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441139
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine (CID 83960574) is 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine is CC(C)C(N)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine?
The InChIKey is QSZSQTMLUQLHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)11(14)7-15-6-10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,15H,6-8,14H2,1-2H3.
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine?
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 83960574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).