4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile

C16H21FN2 — CID 103823344

IUPAC4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNCCCC2CCCC2)c(F)c1
InChIInChI=1S/C16H21FN2/c17-16-10-14(11-18)7-8-15(16)12-19-9-3-6-13-4-1-2-5-13/h7-8,10,13,19H,1-6,9,12H2
InChIKeyNWMGDGCGXZIFBT-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.76
Rot. Bonds6

About 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile

4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile (PubChem CID 103823344) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
PubChem CID103823344
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNCCCC2CCCC2)c(F)c1
InChIInChI=1S/C16H21FN2/c17-16-10-14(11-18)7-8-15(16)12-19-9-3-6-13-4-1-2-5-13/h7-8,10,13,19H,1-6,9,12H2
InChIKeyNWMGDGCGXZIFBT-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
2-cyclopentyl-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 113263535
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
CID 55261259
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
4-[2-(3-cyclopentylpropylamino)-1-hydroxyethyl]benzonitrile
CID 103773117

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile (CID 103823344) is 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNCCCC2CCCC2)c(F)c1.
What is the InChIKey of 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile?
The InChIKey is NWMGDGCGXZIFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c17-16-10-14(11-18)7-8-15(16)12-19-9-3-6-13-4-1-2-5-13/h7-8,10,13,19H,1-6,9,12H2.
What are the key properties of 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile?
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 103823344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).