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

C15H19FN2 — CID 54948852

IUPAC4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1F)CC1CC1
InChIInChI=1S/C15H19FN2/c1-11(2)18(9-12-3-4-12)10-14-6-5-13(8-17)7-15(14)16/h5-7,11-12H,3-4,9-10H2,1-2H3
InChIKeyPYZQAZYQZDOLAB-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.32
Rot. Bonds5

About 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile

4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 54948852) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
PubChem CID54948852
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1F)CC1CC1
InChIInChI=1S/C15H19FN2/c1-11(2)18(9-12-3-4-12)10-14-6-5-13(8-17)7-15(14)16/h5-7,11-12H,3-4,9-10H2,1-2H3
InChIKeyPYZQAZYQZDOLAB-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

4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103912415
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
CID 54942311
N-[(2-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715212
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-[3-[cyclopropylmethyl(propan-2-yl)amino]propoxy]benzonitrile
CID 60967322

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile (CID 54948852) is 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile is CC(C)N(Cc1ccc(C#N)cc1F)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is PYZQAZYQZDOLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11(2)18(9-12-3-4-12)10-14-6-5-13(8-17)7-15(14)16/h5-7,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile?
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-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 4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 54948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).