5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile

C15H19FN2 — CID 114012369

IUPAC5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1ccc(F)c(C#N)c1)CC1CCC1
InChIInChI=1S/C15H19FN2/c1-2-18(10-12-4-3-5-12)11-13-6-7-15(16)14(8-13)9-17/h6-8,12H,2-5,10-11H2,1H3
InChIKeyQYNBHTZGVAIVMM-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.32
Rot. Bonds5

About 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile

5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 114012369) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID114012369
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1ccc(F)c(C#N)c1)CC1CCC1
InChIInChI=1S/C15H19FN2/c1-2-18(10-12-4-3-5-12)11-13-6-7-15(16)14(8-13)9-17/h6-8,12H,2-5,10-11H2,1H3
InChIKeyQYNBHTZGVAIVMM-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

5-[[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 107883167
5-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzonitrile
CID 65343933
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
N-(cyclobutylmethyl)-N-[(3-fluoro-4-nitrophenyl)methyl]ethanamine
CID 107398261
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzonitrile
CID 103758489
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
N-[[3-[[cyclobutylmethyl(ethyl)amino]methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107455919
N-(cyclopropylmethyl)-N-[(3,4-difluorophenyl)methyl]propan-1-amine
CID 78820869
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
N-[(3-fluoro-4-methylphenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715680
N-[(4-bromo-3-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 81437108

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile (CID 114012369) is 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile is CCN(Cc1ccc(F)c(C#N)c1)CC1CCC1.
What is the InChIKey of 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is QYNBHTZGVAIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-2-18(10-12-4-3-5-12)11-13-6-7-15(16)14(8-13)9-17/h6-8,12H,2-5,10-11H2,1H3.
What are the key properties of 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile?
5-[[cyclobutylmethyl(ethyl)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 5-[[cyclobutylmethyl(ethyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114012369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).