N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine

C16H24ClFN2 — CID 114866623

IUPACN-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCCN(C)C1c1cc(Cl)ccc1F
InChIInChI=1S/C16H24ClFN2/c1-3-19-11-12-6-4-5-9-20(2)16(12)14-10-13(17)7-8-15(14)18/h7-8,10,12,16,19H,3-6,9,11H2,1-2H3
InChIKeyUCGHOSXRTZGTBW-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.86
Rot. Bonds4

About N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine

N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine (PubChem CID 114866623) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine
PubChem CID114866623
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine
SMILESCCNCC1CCCCN(C)C1c1cc(Cl)ccc1F
InChIInChI=1S/C16H24ClFN2/c1-3-19-11-12-6-4-5-9-20(2)16(12)14-10-13(17)7-8-15(14)18/h7-8,10,12,16,19H,3-6,9,11H2,1-2H3
InChIKeyUCGHOSXRTZGTBW-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine (CID 114866623) is N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine is CCNCC1CCCCN(C)C1c1cc(Cl)ccc1F.
What is the InChIKey of N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine?
The InChIKey is UCGHOSXRTZGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-3-19-11-12-6-4-5-9-20(2)16(12)14-10-13(17)7-8-15(14)18/h7-8,10,12,16,19H,3-6,9,11H2,1-2H3.
What are the key properties of N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine?
N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine has a molecular weight of 298.83 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2-fluorophenyl)-1-methylazepan-3-yl]methyl]ethanamine is sourced from PubChem (CID 114866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).