N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine

C14H18Cl2N4O — CID 62450398

IUPACN-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-8-11(15)3-4-13(14)16/h3-4,8,10,17H,2,5-7,9H2,1H3
InChIKeyZPNIWFGNOXTWFJ-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.16
Rot. Bonds8

About N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 62450398) has the molecular formula C14H18Cl2N4O and a molecular weight of 329.23 g/mol. Its IUPAC name is N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID62450398
Molecular FormulaC14H18Cl2N4O
Molecular Weight329.23 g/mol
Exact Mass328.09
IUPAC NameN-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C14H18Cl2N4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-8-11(15)3-4-13(14)16/h3-4,8,10,17H,2,5-7,9H2,1H3
InChIKeyZPNIWFGNOXTWFJ-UHFFFAOYSA-N
XLogP3.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-(2-chloro-5-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62486782
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62453031
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
N-[[1-[2-[2-(diethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62458984
N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62485328
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 62450398) is N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCOc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is ZPNIWFGNOXTWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O/c1-2-5-17-9-12-10-20(19-18-12)6-7-21-14-8-11(15)3-4-13(14)16/h3-4,8,10,17H,2,5-7,9H2,1H3.
What are the key properties of N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 329.23 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62450398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).