(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile

C16H16N2 — CID 129364165

IUPAC(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile
SMILESC[C@H](Cc1ccccc1)[C@H](C#N)c1cccnc1
InChIInChI=1S/C16H16N2/c1-13(10-14-6-3-2-4-7-14)16(11-17)15-8-5-9-18-12-15/h2-9,12-13,16H,10H2,1H3/t13-,16+/m1/s1
InChIKeyXWFYSWKLOAPRGH-CJNGLKHVSA-N
MW236.32 g/mol
LogP3.57
Rot. Bonds4

About (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile

(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile (PubChem CID 129364165) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile
PubChem CID129364165
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile
SMILESC[C@H](Cc1ccccc1)[C@H](C#N)c1cccnc1
InChIInChI=1S/C16H16N2/c1-13(10-14-6-3-2-4-7-14)16(11-17)15-8-5-9-18-12-15/h2-9,12-13,16H,10H2,1H3/t13-,16+/m1/s1
InChIKeyXWFYSWKLOAPRGH-CJNGLKHVSA-N
XLogP3.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
1-phenyl-N-[(1R)-1-pyridin-3-ylethyl]propan-2-amine
CID 81407650
(2R,4S)-4-phenyl-2-pyridin-3-ylpentanenitrile
CID 129364962
2-phenyl-1-pyridin-3-ylethanamine
CID 10352711
(1S)-2-phenyl-1-pyridin-3-ylethanamine
CID 93312491
1-phenyl-N-(1-pyridin-3-ylethyl)butan-2-amine
CID 79007375
3-phenyl-3-pyridin-3-ylpropanenitrile
CID 12632111
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
4-phenyl-2-pyridin-3-ylbutane-1,3-diamine
CID 20848340

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile?
The IUPAC name of (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile (CID 129364165) is (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile.
What is the SMILES notation for (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile?
The canonical SMILES for (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile is C[C@H](Cc1ccccc1)[C@H](C#N)c1cccnc1.
What is the InChIKey of (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile?
The InChIKey is XWFYSWKLOAPRGH-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H16N2/c1-13(10-14-6-3-2-4-7-14)16(11-17)15-8-5-9-18-12-15/h2-9,12-13,16H,10H2,1H3/t13-,16+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile?
(2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile has a molecular weight of 236.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-4-phenyl-2-pyridin-3-ylbutanenitrile is sourced from PubChem (CID 129364165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).