2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile

C13H17FN2 — CID 115253889

IUPAC2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2/c1-3-11(8-15)9-16(2)10-12-4-6-13(14)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyPRZGGCPUVXYUNY-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.81
Rot. Bonds5

About 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile

2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile (PubChem CID 115253889) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
PubChem CID115253889
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2/c1-3-11(8-15)9-16(2)10-12-4-6-13(14)7-5-12/h4-7,11H,3,9-10H2,1-2H3
InChIKeyPRZGGCPUVXYUNY-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]butanenitrile
CID 115254101
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
CID 115253986
1-(4-fluorophenyl)-N'-[(4-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 107519967
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-methylbutan-1-ol
CID 62266717
2-(bromomethyl)-N-[(4-fluorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 65015939
2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
CID 115253621
1-chloro-3-[(4-fluorophenyl)methyl-methylamino]propan-2-ol
CID 112561328
1-N-[(4-fluorophenyl)methyl]-3-methoxy-1-N,3-dimethylbutane-1,2-diamine
CID 114228449
2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
CID 115253625
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
N-[(4-fluorophenyl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 62412873

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile (CID 115253889) is 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile is CCC(C#N)CN(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile?
The InChIKey is PRZGGCPUVXYUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-11(8-15)9-16(2)10-12-4-6-13(14)7-5-12/h4-7,11H,3,9-10H2,1-2H3.
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile?
2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile has a molecular weight of 220.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylamino]methyl]butanenitrile is sourced from PubChem (CID 115253889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).