1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine

C14H18Cl2N4O — CID 106229546

IUPAC1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(CCOc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c1-2-3-12(17)13-9-20(19-18-13)6-7-21-14-5-4-10(15)8-11(14)16/h4-5,8-9,12H,2-3,6-7,17H2,1H3
InChIKeyJTRMFDREVLOYQX-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.46
Rot. Bonds7

About 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine

1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine (PubChem CID 106229546) has the molecular formula C14H18Cl2N4O and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
PubChem CID106229546
Molecular FormulaC14H18Cl2N4O
Molecular Weight329.23 g/mol
Exact Mass328.09
IUPAC Name1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(CCOc2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c1-2-3-12(17)13-9-20(19-18-13)6-7-21-14-5-4-10(15)8-11(14)16/h4-5,8-9,12H,2-3,6-7,17H2,1H3
InChIKeyJTRMFDREVLOYQX-UHFFFAOYSA-N
XLogP3.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine 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-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 106229422
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223
1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974
1-[1-(4-methylpentyl)triazol-4-yl]butan-1-amine
CID 106228916
1-[1-(2-phenylethyl)triazol-4-yl]butan-1-amine
CID 106228757
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[2-(2,4-dichlorophenoxy)ethyl]-5-propan-2-yltriazol-4-amine
CID 79542744
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine (CID 106229546) is 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine is CCCC(N)c1cn(CCOc2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine?
The InChIKey is JTRMFDREVLOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O/c1-2-3-12(17)13-9-20(19-18-13)6-7-21-14-5-4-10(15)8-11(14)16/h4-5,8-9,12H,2-3,6-7,17H2,1H3.
What are the key properties of 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine?
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine has a molecular weight of 329.23 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106229546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).