2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile

C18H19FN2 — CID 103760606

IUPAC2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
SMILESCC(C)N(Cc1ccccc1)Cc1cc(F)ccc1C#N
InChIInChI=1S/C18H19FN2/c1-14(2)21(12-15-6-4-3-5-7-15)13-17-10-18(19)9-8-16(17)11-20/h3-10,14H,12-13H2,1-2H3
InChIKeyVWGNFOYOZRESBR-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.11
Rot. Bonds5

About 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile

2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 103760606) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
PubChem CID103760606
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
SMILESCC(C)N(Cc1ccccc1)Cc1cc(F)ccc1C#N
InChIInChI=1S/C18H19FN2/c1-14(2)21(12-15-6-4-3-5-7-15)13-17-10-18(19)9-8-16(17)11-20/h3-10,14H,12-13H2,1-2H3
InChIKeyVWGNFOYOZRESBR-UHFFFAOYSA-N
XLogP4.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
CID 82135626
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460424
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile (CID 103760606) is 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile is CC(C)N(Cc1ccccc1)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is VWGNFOYOZRESBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-14(2)21(12-15-6-4-3-5-7-15)13-17-10-18(19)9-8-16(17)11-20/h3-10,14H,12-13H2,1-2H3.
What are the key properties of 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile?
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).