2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine

C13H20N2O2 — CID 115203011

IUPAC2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
SMILESCc1cc2c(cc1NCCC(C)CN)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(7-14)3-4-15-11-6-13-12(5-10(11)2)16-8-17-13/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyHHNUKHNDCFBCJS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.12
Rot. Bonds5

About 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine

2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine (PubChem CID 115203011) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine.

Molecular Properties

Compound Name2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
PubChem CID115203011
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
SMILESCc1cc2c(cc1NCCC(C)CN)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(7-14)3-4-15-11-6-13-12(5-10(11)2)16-8-17-13/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyHHNUKHNDCFBCJS-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 52
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

2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
2-methyl-3-[3-(6-methyl-1,3-benzodioxol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870299
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine?
The IUPAC name of 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine (CID 115203011) is 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine.
What is the SMILES notation for 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine?
The canonical SMILES for 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine is Cc1cc2c(cc1NCCC(C)CN)OCO2.
What is the InChIKey of 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine?
The InChIKey is HHNUKHNDCFBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(7-14)3-4-15-11-6-13-12(5-10(11)2)16-8-17-13/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine?
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine has a molecular weight of 236.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine is sourced from PubChem (CID 115203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).