4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile

C19H19FN2 — CID 56525604

IUPAC4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
SMILESC=C(C)CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1
InChIInChI=1S/C19H19FN2/c1-15(2)12-22(14-18-4-3-5-19(20)10-18)13-17-8-6-16(11-21)7-9-17/h3-10H,1,12-14H2,2H3
InChIKeyRZEPACOUMAGPHV-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.28
Rot. Bonds6

About 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile

4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile (PubChem CID 56525604) has the molecular formula C19H19FN2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
PubChem CID56525604
Molecular FormulaC19H19FN2
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
SMILESC=C(C)CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1
InChIInChI=1S/C19H19FN2/c1-15(2)12-22(14-18-4-3-5-19(20)10-18)13-17-8-6-16(11-21)7-9-17/h3-10H,1,12-14H2,2H3
InChIKeyRZEPACOUMAGPHV-UHFFFAOYSA-N
XLogP4.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734
4-[[(5-acetyl-2-methoxyphenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 55987376
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 55986354
3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55993585
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065
4-[3-(3-fluorophenyl)propylamino]benzonitrile
CID 133295929
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
4-[[(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 47092268
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55810892
N-(2-cyanopropyl)-N-ethyl-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 87014013
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8710915

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile (CID 56525604) is 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile is C=C(C)CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1.
What is the InChIKey of 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile?
The InChIKey is RZEPACOUMAGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2/c1-15(2)12-22(14-18-4-3-5-19(20)10-18)13-17-8-6-16(11-21)7-9-17/h3-10H,1,12-14H2,2H3.
What are the key properties of 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile?
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile has a molecular weight of 294.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile is sourced from PubChem (CID 56525604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).