N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine

C17H24ClFN4O — CID 166343826

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCN(Cc1cn(CC(C)C)nn1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN4O/c1-13(2)9-23-12-16(20-21-23)11-22(6-7-24-3)10-14-4-5-15(19)8-17(14)18/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyBJOULVCJFDYVFP-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.38
Rot. Bonds9

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine (PubChem CID 166343826) has the molecular formula C17H24ClFN4O and a molecular weight of 354.86 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine
PubChem CID166343826
Molecular FormulaC17H24ClFN4O
Molecular Weight354.86 g/mol
Exact Mass354.16
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCN(Cc1cn(CC(C)C)nn1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H24ClFN4O/c1-13(2)9-23-12-16(20-21-23)11-22(6-7-24-3)10-14-4-5-15(19)8-17(14)18/h4-5,8,12-13H,6-7,9-11H2,1-3H3
InChIKeyBJOULVCJFDYVFP-UHFFFAOYSA-N
XLogP3.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine (CID 166343826) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine is COCCN(Cc1cn(CC(C)C)nn1)Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is BJOULVCJFDYVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN4O/c1-13(2)9-23-12-16(20-21-23)11-22(6-7-24-3)10-14-4-5-15(19)8-17(14)18/h4-5,8,12-13H,6-7,9-11H2,1-3H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 354.86 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methylpropyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 166343826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).