5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile

C14H17FN2 — CID 114012165

IUPAC5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCCC2CC2)ccc1F
InChIInChI=1S/C14H17FN2/c15-14-6-5-12(8-13(14)9-16)10-17-7-1-2-11-3-4-11/h5-6,8,11,17H,1-4,7,10H2
InChIKeyILXLXHOPLOVEJQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.98
Rot. Bonds6

About 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile

5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile (PubChem CID 114012165) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
PubChem CID114012165
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCCC2CC2)ccc1F
InChIInChI=1S/C14H17FN2/c15-14-6-5-12(8-13(14)9-16)10-17-7-1-2-11-3-4-11/h5-6,8,11,17H,1-4,7,10H2
InChIKeyILXLXHOPLOVEJQ-UHFFFAOYSA-N
XLogP2.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.98
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

5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[(3-bromo-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639618
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
CID 107880249
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile (CID 114012165) is 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile is N#Cc1cc(CNCCCC2CC2)ccc1F.
What is the InChIKey of 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is ILXLXHOPLOVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c15-14-6-5-12(8-13(14)9-16)10-17-7-1-2-11-3-4-11/h5-6,8,11,17H,1-4,7,10H2.
What are the key properties of 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile?
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).