N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine

C14H17ClN4O2 — CID 66194273

IUPACN-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(Cl)cc3c2OCOC3)nn1
InChIInChI=1S/C14H17ClN4O2/c1-2-16-5-13-7-19(18-17-13)6-10-3-12(15)4-11-8-20-9-21-14(10)11/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyKJSHVHRSEKRUSO-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.96
Rot. Bonds5

About N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine

N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66194273) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID66194273
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(Cl)cc3c2OCOC3)nn1
InChIInChI=1S/C14H17ClN4O2/c1-2-16-5-13-7-19(18-17-13)6-10-3-12(15)4-11-8-20-9-21-14(10)11/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyKJSHVHRSEKRUSO-UHFFFAOYSA-N
XLogP1.96
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
CID 114419624
N-[[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194496
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 86912375
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
N-[[1-[(5-chlorothiophen-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194460
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66192330
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283
N-[[1-[(5-bromofuran-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66192534

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine (CID 66194273) is N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cc(Cl)cc3c2OCOC3)nn1.
What is the InChIKey of N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is KJSHVHRSEKRUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-16-5-13-7-19(18-17-13)6-10-3-12(15)4-11-8-20-9-21-14(10)11/h3-4,7,16H,2,5-6,8-9H2,1H3.
What are the key properties of N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 308.77 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66194273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).