N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine

C14H17F2N3O — CID 106720607

IUPACN-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C14H17F2N3O/c1-20-5-4-17-7-12-9-19(10-18-12)8-11-2-3-13(15)14(16)6-11/h2-3,6,9-10,17H,4-5,7-8H2,1H3
InChIKeyOTGWRPRESOROGB-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.95
Rot. Bonds7

About N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 106720607) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID106720607
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C14H17F2N3O/c1-20-5-4-17-7-12-9-19(10-18-12)8-11-2-3-13(15)14(16)6-11/h2-3,6,9-10,17H,4-5,7-8H2,1H3
InChIKeyOTGWRPRESOROGB-UHFFFAOYSA-N
XLogP1.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.95
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

2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720587
2-methoxy-N-[[1-[(3-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720570
2-methoxy-N-[[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720538
N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
2-[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 82930056
2-methoxy-N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720594
2-methoxy-N-[[1-(thiophen-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106720472
2-methoxy-N-[[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720446
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720495
2-methoxy-N-[[1-(2-pyridin-4-ylethyl)imidazol-4-yl]methyl]ethanamine
CID 106720576
2-[[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720568

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine (CID 106720607) is N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2ccc(F)c(F)c2)cn1.
What is the InChIKey of N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OTGWRPRESOROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-20-5-4-17-7-12-9-19(10-18-12)8-11-2-3-13(15)14(16)6-11/h2-3,6,9-10,17H,4-5,7-8H2,1H3.
What are the key properties of N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 281.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-difluorophenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106720607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).