3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile

C15H19FN2 — CID 103912415

IUPAC3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1F)CC1CC1
InChIInChI=1S/C15H19FN2/c1-11(2)18(9-12-6-7-12)10-14-5-3-4-13(8-17)15(14)16/h3-5,11-12H,6-7,9-10H2,1-2H3
InChIKeyXYNMVPFMZBCMLJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.32
Rot. Bonds5

About 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile

3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 103912415) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
PubChem CID103912415
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1F)CC1CC1
InChIInChI=1S/C15H19FN2/c1-11(2)18(9-12-6-7-12)10-14-5-3-4-13(8-17)15(14)16/h3-5,11-12H,6-7,9-10H2,1-2H3
InChIKeyXYNMVPFMZBCMLJ-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
N-[[2-(aminomethyl)phenyl]methyl]-N-(cyclopropylmethyl)propan-2-amine
CID 55001479
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
N-[(2-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715212
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 107119079
2-fluoro-3-[[methyl(morpholin-2-ylmethyl)amino]methyl]benzonitrile
CID 107119032

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile (CID 103912415) is 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile is CC(C)N(Cc1cccc(C#N)c1F)CC1CC1.
What is the InChIKey of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is XYNMVPFMZBCMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11(2)18(9-12-6-7-12)10-14-5-3-4-13(8-17)15(14)16/h3-5,11-12H,6-7,9-10H2,1-2H3.
What are the key properties of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile?
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).