3-fluoro-4-methyl-5-(pentylamino)benzonitrile

C13H17FN2 — CID 43728241

IUPAC3-fluoro-4-methyl-5-(pentylamino)benzonitrile
SMILESCCCCCNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C13H17FN2/c1-3-4-5-6-16-13-8-11(9-15)7-12(14)10(13)2/h7-8,16H,3-6H2,1-2H3
InChIKeyRWGSLSAXEPSPKY-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.61
Rot. Bonds5

About 3-fluoro-4-methyl-5-(pentylamino)benzonitrile

3-fluoro-4-methyl-5-(pentylamino)benzonitrile (PubChem CID 43728241) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(pentylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(pentylamino)benzonitrile
PubChem CID43728241
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-fluoro-4-methyl-5-(pentylamino)benzonitrile
SMILESCCCCCNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C13H17FN2/c1-3-4-5-6-16-13-8-11(9-15)7-12(14)10(13)2/h7-8,16H,3-6H2,1-2H3
InChIKeyRWGSLSAXEPSPKY-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.61
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

3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313
2-methyl-6-(pentylamino)pyridine-4-carbonitrile
CID 114765696
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-fluoro-2-methyl-N-octylaniline
CID 55191614
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(pentylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-(pentylamino)benzonitrile (CID 43728241) is 3-fluoro-4-methyl-5-(pentylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-(pentylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-(pentylamino)benzonitrile is CCCCCNc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-(pentylamino)benzonitrile?
The InChIKey is RWGSLSAXEPSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-4-5-6-16-13-8-11(9-15)7-12(14)10(13)2/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-(pentylamino)benzonitrile?
3-fluoro-4-methyl-5-(pentylamino)benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(pentylamino)benzonitrile is sourced from PubChem (CID 43728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).