N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

C13H16Cl2N4O — CID 66192493

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4O/c1-20-5-4-16-7-11-9-19(18-17-11)8-10-2-3-12(14)13(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyIEBIKOSWTCUHJE-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.37
Rot. Bonds7

About N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66192493) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66192493
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H16Cl2N4O/c1-20-5-4-16-7-11-9-19(18-17-11)8-10-2-3-12(14)13(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyIEBIKOSWTCUHJE-UHFFFAOYSA-N
XLogP2.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.37
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-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
2-methoxy-N-[[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]methyl]ethanamine
CID 66205422
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
2-methoxy-N-[[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66204818
5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one
CID 66192488
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205624
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66206441
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine (CID 66192493) is N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is IEBIKOSWTCUHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-20-5-4-16-7-11-9-19(18-17-11)8-10-2-3-12(14)13(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 315.20 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66192493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).