N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C13H16N4O2 — CID 43702942

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)c1nncn1C
InChIInChI=1S/C13H16N4O2/c1-9(13-16-15-7-17(13)2)14-6-10-4-3-5-11-12(10)19-8-18-11/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyHOTOHKQYJVPYAZ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.39
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 43702942) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID43702942
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)c1nncn1C
InChIInChI=1S/C13H16N4O2/c1-9(13-16-15-7-17(13)2)14-6-10-4-3-5-11-12(10)19-8-18-11/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyHOTOHKQYJVPYAZ-UHFFFAOYSA-N
XLogP1.39
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 64507036
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652002
2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 61390774
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 43702942) is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1cccc2c1OCO2)c1nncn1C.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is HOTOHKQYJVPYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(13-16-15-7-17(13)2)14-6-10-4-3-5-11-12(10)19-8-18-11/h3-5,7,9,14H,6,8H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 260.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 43702942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).