N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

C14H17ClFN3O — CID 63109417

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C14H17ClFN3O/c1-20-5-4-17-8-12-9-18-14(19-12)6-10-2-3-11(16)7-13(10)15/h2-3,7,9,17H,4-6,8H2,1H3,(H,18,19)
InChIKeyPYTURUMCEAAZBQ-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.53
Rot. Bonds7

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 63109417) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID63109417
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C14H17ClFN3O/c1-20-5-4-17-8-12-9-18-14(19-12)6-10-2-3-11(16)7-13(10)15/h2-3,7,9,17H,4-6,8H2,1H3,(H,18,19)
InChIKeyPYTURUMCEAAZBQ-UHFFFAOYSA-N
XLogP2.53
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2,6-dichlorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 63109629
2-methoxy-N-[[2-[(2-methoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]ethanamine
CID 63109514
2-methoxy-N-[(2-propyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63109492
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
2-methoxy-N-[[2-(1-methoxy-2-methylpropyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 116732229
N-[[2-[(4-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 66057320
N-[[2-(tert-butylsulfanylmethyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 65137664
N-[[2-[(2,4-dichlorophenyl)methyl]pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62756617
N-[[2-(3-chloro-2-pyridinyl)-1H-imidazol-5-yl]methyl]-2-methoxyethanamine
CID 103445386
[2-[(2,4-difluorophenyl)methyl]-1H-imidazol-5-yl]methanamine
CID 64558732
1-(2-chloro-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66037305
2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
CID 106476395

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine (CID 63109417) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(Cc2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is PYTURUMCEAAZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-20-5-4-17-8-12-9-18-14(19-12)6-10-2-3-11(16)7-13(10)15/h2-3,7,9,17H,4-6,8H2,1H3,(H,18,19).
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 297.76 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63109417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).