N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine

C15H19ClFN3 — CID 107977183

IUPACN-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1Cl)c1cn(C)cn1
InChIInChI=1S/C15H19ClFN3/c1-3-7-18-13(14-9-20(2)10-19-14)8-11-5-4-6-12(17)15(11)16/h4-6,9-10,13,18H,3,7-8H2,1-2H3
InChIKeyYMCAGXDXOVMIMF-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.50
Rot. Bonds6

About N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine

N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine (PubChem CID 107977183) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine
PubChem CID107977183
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1Cl)c1cn(C)cn1
InChIInChI=1S/C15H19ClFN3/c1-3-7-18-13(14-9-20(2)10-19-14)8-11-5-4-6-12(17)15(11)16/h4-6,9-10,13,18H,3,7-8H2,1-2H3
InChIKeyYMCAGXDXOVMIMF-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-3-fluorophenyl)-N-methyl-1-(1-methylimidazol-4-yl)ethanamine
CID 114023214
N-[2-(2,4-difluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine
CID 107974113
N-[2-(2-chloro-3-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethyl]propan-1-amine
CID 105178875
N-[2-(2,3-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803334
N-[1-(2-bromofuran-3-yl)-2-(2-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 106858502
2-(2-chloro-4-fluorophenyl)-N-ethyl-1-(1-methylimidazol-4-yl)ethanamine
CID 107974369
3-ethyl-1-(1-methylimidazol-4-yl)-N-propylpentan-1-amine
CID 107977060
1-(2-chloro-3-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 112653600
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976854
N-[2-(2,3-dichlorophenyl)-1-pyrimidin-2-ylethyl]propan-1-amine
CID 107308457
N-[2-(2,3-dichlorophenyl)-1-pyridin-2-ylethyl]propan-1-amine
CID 107308391
N-[1-(3-chloro-2-pyridinyl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 103444893

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine (CID 107977183) is N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1Cl)c1cn(C)cn1.
What is the InChIKey of N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine?
The InChIKey is YMCAGXDXOVMIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-3-7-18-13(14-9-20(2)10-19-14)8-11-5-4-6-12(17)15(11)16/h4-6,9-10,13,18H,3,7-8H2,1-2H3.
What are the key properties of N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-3-fluorophenyl)-1-(1-methylimidazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107977183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).