1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C13H16N4O2 — CID 62755414

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cn(C)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2/c1-9(14-6-11-7-17(2)16-15-11)10-3-4-12-13(5-10)19-8-18-12/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyBAORHOYIXGYAIF-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.39
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 62755414) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID62755414
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cn(C)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N4O2/c1-9(14-6-11-7-17(2)16-15-11)10-3-4-12-13(5-10)19-8-18-12/h3-5,7,9,14H,6,8H2,1-2H3
InChIKeyBAORHOYIXGYAIF-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

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
1-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762166
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62756861
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393940
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 62755414) is 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is CC(NCc1cn(C)nn1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is BAORHOYIXGYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(14-6-11-7-17(2)16-15-11)10-3-4-12-13(5-10)19-8-18-12/h3-5,7,9,14H,6,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]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 1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 62755414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).