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

C14H17ClFN3 — CID 65172412

IUPACN-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-3-17-7-13-8-18-10(2)19(13)9-11-4-5-12(16)6-14(11)15/h4-6,8,17H,3,7,9H2,1-2H3
InChIKeyPZALDSYSWLNKGS-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.14
Rot. Bonds5

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

N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine (PubChem CID 65172412) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
PubChem CID65172412
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-3-17-7-13-8-18-10(2)19(13)9-11-4-5-12(16)6-14(11)15/h4-6,8,17H,3,7,9H2,1-2H3
InChIKeyPZALDSYSWLNKGS-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine (CID 65172412) is N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine is CCNCc1cnc(C)n1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The InChIKey is PZALDSYSWLNKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-17-7-13-8-18-10(2)19(13)9-11-4-5-12(16)6-14(11)15/h4-6,8,17H,3,7,9H2,1-2H3.
What are the key properties of N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine has a molecular weight of 281.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65172412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).