2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile

C15H21FN2 — CID 115254681

IUPAC2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN(C)CCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2/c1-12(2)14(10-17)11-18(3)9-8-13-4-6-15(16)7-5-13/h4-7,12,14H,8-9,11H2,1-3H3
InChIKeyPASPSXYAJCTXFQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.10
Rot. Bonds6

About 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile

2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254681) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254681
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CN(C)CCc1ccc(F)cc1
InChIInChI=1S/C15H21FN2/c1-12(2)14(10-17)11-18(3)9-8-13-4-6-15(16)7-5-13/h4-7,12,14H,8-9,11H2,1-3H3
InChIKeyPASPSXYAJCTXFQ-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684
2-[[2-(2-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254701
1-N-[2-(4-fluorophenyl)ethyl]-1-N-methylbutane-1,3-diamine
CID 115199612
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547
3-[2-(4-fluorophenyl)ethyl-methylamino]propane-1,2-diol
CID 115122383
1-amino-3-[2-(4-fluorophenyl)ethyl-methylamino]propan-2-ol
CID 115121707
3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
CID 115254569
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
CID 115254717
2-[[2-(4-ethylphenyl)ethyl-methylamino]methyl]butanenitrile
CID 115254101
3-methyl-2-[[methyl(4-methylpentyl)amino]methyl]butanenitrile
CID 115254673

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile (CID 115254681) is 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CN(C)CCc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is PASPSXYAJCTXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-12(2)14(10-17)11-18(3)9-8-13-4-6-15(16)7-5-13/h4-7,12,14H,8-9,11H2,1-3H3.
What are the key properties of 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile?
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 248.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).