2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

C16H23FN2 — CID 115254735

IUPAC2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccccc1F
InChIInChI=1S/C16H23FN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3
InChIKeyVNKVGPSTKPVKPE-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.49
Rot. Bonds6

About 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (PubChem CID 115254735) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
PubChem CID115254735
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccccc1F
InChIInChI=1S/C16H23FN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3
InChIKeyVNKVGPSTKPVKPE-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254745
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]butanenitrile
CID 115254196
N-ethyl-2-(2-fluorophenyl)-2-methylpropan-1-amine
CID 62596416
2-amino-3-[[2-(2-fluorophenyl)-2-methylpropyl]amino]propan-1-ol
CID 115121053
2-[[2-(2-fluorophenyl)-2-methylpropyl]amino]ethanol
CID 115216581
2-N-[2-(2-fluorophenyl)-2-methylpropyl]-3-methylbutane-1,2-diamine
CID 115138404
2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254728
2-[[2-(2-fluorophenyl)-2-methylpropyl]amino]acetic acid
CID 115218193
2-methyl-2-(2-methylphenyl)-N-(2-methylpropyl)propan-1-amine
CID 62596032
N-[2-(2-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 110442195
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111126131
2-[2-(2-fluorophenyl)propan-2-ylamino]acetonitrile
CID 126987057

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (CID 115254735) is 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CNCC(C)(C)c1ccccc1F.
What is the InChIKey of 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The InChIKey is VNKVGPSTKPVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-12(2)13(9-18)10-19-11-16(3,4)14-7-5-6-8-15(14)17/h5-8,12-13,19H,10-11H2,1-4H3.
What are the key properties of 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile has a molecular weight of 262.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).