N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine

C19H20N4O2 — CID 47059688

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
SMILESc1cc(CNCc2ccc(Cn3cncn3)cc2)c2c(c1)OCCO2
InChIInChI=1S/C19H20N4O2/c1-2-17(19-18(3-1)24-8-9-25-19)11-20-10-15-4-6-16(7-5-15)12-23-14-21-13-22-23/h1-7,13-14,20H,8-12H2
InChIKeyQKBHGVJMNZABRR-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.39
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine (PubChem CID 47059688) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
PubChem CID47059688
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
SMILESc1cc(CNCc2ccc(Cn3cncn3)cc2)c2c(c1)OCCO2
InChIInChI=1S/C19H20N4O2/c1-2-17(19-18(3-1)24-8-9-25-19)11-20-10-15-4-6-16(7-5-15)12-23-14-21-13-22-23/h1-7,13-14,20H,8-12H2
InChIKeyQKBHGVJMNZABRR-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395
8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 166212373
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
CID 47626823
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N-[(2-tert-butyltetrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 155821755
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine (CID 47059688) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine is c1cc(CNCc2ccc(Cn3cncn3)cc2)c2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
The InChIKey is QKBHGVJMNZABRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-2-17(19-18(3-1)24-8-9-25-19)11-20-10-15-4-6-16(7-5-15)12-23-14-21-13-22-23/h1-7,13-14,20H,8-12H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine has a molecular weight of 336.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 47059688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).