N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine

C17H26F2N2 — CID 104690768

IUPACN-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCCCCC2CC)c(F)c1
InChIInChI=1S/C17H26F2N2/c1-3-14-8-6-5-7-9-21(14)17-15(18)10-13(11-16(17)19)12-20-4-2/h10-11,14,20H,3-9,12H2,1-2H3
InChIKeyKAEIRKQTEVQPMW-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.23
Rot. Bonds5

About N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine

N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 104690768) has the molecular formula C17H26F2N2 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID104690768
Molecular FormulaC17H26F2N2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCCCCC2CC)c(F)c1
InChIInChI=1S/C17H26F2N2/c1-3-14-8-6-5-7-9-21(14)17-15(18)10-13(11-16(17)19)12-20-4-2/h10-11,14,20H,3-9,12H2,1-2H3
InChIKeyKAEIRKQTEVQPMW-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
CID 63076783
1-[4-(bromomethyl)-2,6-difluorophenyl]-2-ethylpiperidine
CID 107079893
2-ethyl-1-(2,4,6-trifluorophenyl)pyrrolidine
CID 154695193
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 63076088
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63076607
N-[[4-(2-ethylpiperidin-1-yl)-3-methoxyphenyl]methyl]ethanamine
CID 84754215
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 55040407
N-[[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059606
2-[1-[4-(aminomethyl)-2,6-difluorophenyl]piperidin-2-yl]ethanol
CID 81294625
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060904

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine (CID 104690768) is N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine is CCNCc1cc(F)c(N2CCCCCC2CC)c(F)c1.
What is the InChIKey of N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is KAEIRKQTEVQPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-3-14-8-6-5-7-9-21(14)17-15(18)10-13(11-16(17)19)12-20-4-2/h10-11,14,20H,3-9,12H2,1-2H3.
What are the key properties of N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 296.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 104690768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).