N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C13H16N4O3 — CID 103886609

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cc(CNC(C)c2ncn[nH]2)cc2c1OCO2
InChIInChI=1S/C13H16N4O3/c1-8(13-15-6-16-17-13)14-5-9-3-10(18-2)12-11(4-9)19-7-20-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyXBKYOLZOMMFROU-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.39
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103886609) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103886609
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1cc(CNC(C)c2ncn[nH]2)cc2c1OCO2
InChIInChI=1S/C13H16N4O3/c1-8(13-15-6-16-17-13)14-5-9-3-10(18-2)12-11(4-9)19-7-20-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16,17)
InChIKeyXBKYOLZOMMFROU-UHFFFAOYSA-N
XLogP1.39
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine with MolForge

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 115614634
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929314
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598633
N-[(2,4-dimethoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886550
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103886609) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is COc1cc(CNC(C)c2ncn[nH]2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is XBKYOLZOMMFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(13-15-6-16-17-13)14-5-9-3-10(18-2)12-11(4-9)19-7-20-12/h3-4,6,8,14H,5,7H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 276.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103886609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).