N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine

C15H19ClFN3O — CID 107888058

IUPACN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(C)n1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3O/c1-11-19-9-13(8-18-5-6-21-2)20(11)10-12-3-4-14(16)15(17)7-12/h3-4,7,9,18H,5-6,8,10H2,1-2H3
InChIKeyXRKDJHGXVVMFBE-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.77
Rot. Bonds7

About N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine

N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 107888058) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID107888058
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC NameN-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(C)n1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3O/c1-11-19-9-13(8-18-5-6-21-2)20(11)10-12-3-4-14(16)15(17)7-12/h3-4,7,9,18H,5-6,8,10H2,1-2H3
InChIKeyXRKDJHGXVVMFBE-UHFFFAOYSA-N
XLogP2.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107888054
N-[[3-[(3,4-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 82924721
2-methoxy-N-[[2-methyl-3-[(2-methylphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 65172394
N-[(3-butyl-2-methylimidazol-4-yl)methyl]-2-methoxyethanamine
CID 65172293
2-methoxy-N-[(2-methyl-3-prop-2-enylimidazol-4-yl)methyl]ethanamine
CID 65172189
1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
N-[[3-[(4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 65172235
N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172412
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
CID 107897425
2-methoxy-N-[[2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 103015799
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
(E)-5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114013102

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine (CID 107888058) is N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(C)n1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is XRKDJHGXVVMFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-11-19-9-13(8-18-5-6-21-2)20(11)10-12-3-4-14(16)15(17)7-12/h3-4,7,9,18H,5-6,8,10H2,1-2H3.
What are the key properties of N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine?
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 311.79 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107888058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).