N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine

C17H27FN2 — CID 84753315

IUPACN-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(F)c(N2CCCC(C)C2)c1
InChIInChI=1S/C17H27FN2/c1-3-4-9-19-12-15-7-8-16(18)17(11-15)20-10-5-6-14(2)13-20/h7-8,11,14,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyKANMZVKOLLMYRJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.95
Rot. Bonds6

About N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine

N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine (PubChem CID 84753315) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
PubChem CID84753315
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(F)c(N2CCCC(C)C2)c1
InChIInChI=1S/C17H27FN2/c1-3-4-9-19-12-15-7-8-16(18)17(11-15)20-10-5-6-14(2)13-20/h7-8,11,14,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyKANMZVKOLLMYRJ-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine with MolForge

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Related Compounds

N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 84753324
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
CID 84753248
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
CID 84753457
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500
2-methoxy-N-[[3-methoxy-4-(3-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 84754239
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
CID 84753266
N-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82425285

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine (CID 84753315) is N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine is CCCCNCc1ccc(F)c(N2CCCC(C)C2)c1.
What is the InChIKey of N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine?
The InChIKey is KANMZVKOLLMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-3-4-9-19-12-15-7-8-16(18)17(11-15)20-10-5-6-14(2)13-20/h7-8,11,14,19H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine?
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine has a molecular weight of 278.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 84753315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).