N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine

C16H26FN3 — CID 43284437

IUPACN-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-4-18-13(2)14-6-7-16(15(17)12-14)20-9-5-8-19(3)10-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyABRSGWMUCWXOEQ-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.64
Rot. Bonds4

About N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine

N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine (PubChem CID 43284437) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
PubChem CID43284437
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC NameN-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-4-18-13(2)14-6-7-16(15(17)12-14)20-9-5-8-19(3)10-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyABRSGWMUCWXOEQ-UHFFFAOYSA-N
XLogP2.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974667
1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
CID 65281352
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
1-[4-(1,3-dihydroisoindol-2-yl)-3-fluorophenyl]-N-ethylethanamine
CID 62205579
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 47628205
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]piperidine-3-carboxamide
CID 43283894
N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 60584518

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine (CID 43284437) is N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine is CCNC(C)c1ccc(N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine?
The InChIKey is ABRSGWMUCWXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-4-18-13(2)14-6-7-16(15(17)12-14)20-9-5-8-19(3)10-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3.
What are the key properties of N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine?
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine has a molecular weight of 279.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine is sourced from PubChem (CID 43284437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).