1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine

C16H21N3O3 — CID 50975342

IUPAC1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
SMILESCC(C)Cc1nc(CN(C)Cc2cccc3c2OCO3)no1
InChIInChI=1S/C16H21N3O3/c1-11(2)7-15-17-14(18-22-15)9-19(3)8-12-5-4-6-13-16(12)21-10-20-13/h4-6,11H,7-10H2,1-3H3
InChIKeyCRPQFEJAADXPTN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.63
Rot. Bonds6

About 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine

1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine (PubChem CID 50975342) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
PubChem CID50975342
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine
SMILESCC(C)Cc1nc(CN(C)Cc2cccc3c2OCO3)no1
InChIInChI=1S/C16H21N3O3/c1-11(2)7-15-17-14(18-22-15)9-19(3)8-12-5-4-6-13-16(12)21-10-20-13/h4-6,11H,7-10H2,1-3H3
InChIKeyCRPQFEJAADXPTN-UHFFFAOYSA-N
XLogP2.63
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
N-methyl-3-[[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91833131
[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
1-(3-fluorophenyl)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 86920071
2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 166362879
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614
N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-amine;dihydrochloride
CID 154889034
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
[3-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752565
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246
1-(furan-3-yl)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 131919991

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine (CID 50975342) is 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine is CC(C)Cc1nc(CN(C)Cc2cccc3c2OCO3)no1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
The InChIKey is CRPQFEJAADXPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)7-15-17-14(18-22-15)9-19(3)8-12-5-4-6-13-16(12)21-10-20-13/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine has a molecular weight of 303.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]methanamine is sourced from PubChem (CID 50975342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).