1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine

C19H20N4O2 — CID 75382687

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1cccc(Cn2cncn2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O2/c1-14(17-5-6-18-19(8-17)25-13-24-18)21-9-15-3-2-4-16(7-15)10-23-12-20-11-22-23/h2-8,11-12,14,21H,9-10,13H2,1H3
InChIKeyMLVSKVRXNSCEFZ-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.91
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine (PubChem CID 75382687) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
PubChem CID75382687
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
SMILESCC(NCc1cccc(Cn2cncn2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O2/c1-14(17-5-6-18-19(8-17)25-13-24-18)21-9-15-3-2-4-16(7-15)10-23-12-20-11-22-23/h2-8,11-12,14,21H,9-10,13H2,1H3
InChIKeyMLVSKVRXNSCEFZ-UHFFFAOYSA-N
XLogP2.91
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
1-(1,3-benzodioxol-5-yl)-2-(1,2,4-triazol-1-yl)ethanamine
CID 16788265
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896071
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]ethanamine
CID 66162904

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine (CID 75382687) is 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine is CC(NCc1cccc(Cn2cncn2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine?
The InChIKey is MLVSKVRXNSCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-14(17-5-6-18-19(8-17)25-13-24-18)21-9-15-3-2-4-16(7-15)10-23-12-20-11-22-23/h2-8,11-12,14,21H,9-10,13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine has a molecular weight of 336.40 g/mol, XLogP of 2.91, 6 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-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 75382687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).