N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine

C18H29FN2O — CID 84753248

IUPACN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(F)c(N2CCCCCC2)c1
InChIInChI=1S/C18H29FN2O/c1-2-22-13-7-10-20-15-16-8-9-17(19)18(14-16)21-11-5-3-4-6-12-21/h8-9,14,20H,2-7,10-13,15H2,1H3
InChIKeyBEFNBRQZNVBZSR-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.72
Rot. Bonds8

About N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine

N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 84753248) has the molecular formula C18H29FN2O and a molecular weight of 308.44 g/mol. Its IUPAC name is N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID84753248
Molecular FormulaC18H29FN2O
Molecular Weight308.44 g/mol
Exact Mass308.23
IUPAC NameN-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1ccc(F)c(N2CCCCCC2)c1
InChIInChI=1S/C18H29FN2O/c1-2-22-13-7-10-20-15-16-8-9-17(19)18(14-16)21-11-5-3-4-6-12-21/h8-9,14,20H,2-7,10-13,15H2,1H3
InChIKeyBEFNBRQZNVBZSR-UHFFFAOYSA-N
XLogP3.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]-2-phenylethanamine
CID 84753885
5-[(3-ethoxypropylamino)methyl]-2-fluoro-N,N-dimethylaniline
CID 84747186
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
CID 84753227
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84753903
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84747073
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
1-[3-(azepan-1-yl)-4-fluorophenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 84753243

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine (CID 84753248) is N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1ccc(F)c(N2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is BEFNBRQZNVBZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O/c1-2-22-13-7-10-20-15-16-8-9-17(19)18(14-16)21-11-5-3-4-6-12-21/h8-9,14,20H,2-7,10-13,15H2,1H3.
What are the key properties of N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine?
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 308.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 84753248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).