4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile

C19H21N — CID 71129166

IUPAC4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
SMILESCc1ccc([C@H](C)C[C@H](C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21N/c1-14-4-8-18(9-5-14)15(2)12-16(3)19-10-6-17(13-20)7-11-19/h4-11,15-16H,12H2,1-3H3/t15-,16+/m1/s1
InChIKeyNFQGTBUWFYETBE-CVEARBPZSA-N
MW263.38 g/mol
LogP5.16
Rot. Bonds4

About 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile

4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile (PubChem CID 71129166) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
PubChem CID71129166
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
SMILESCc1ccc([C@H](C)C[C@H](C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21N/c1-14-4-8-18(9-5-14)15(2)12-16(3)19-10-6-17(13-20)7-11-19/h4-11,15-16H,12H2,1-3H3/t15-,16+/m1/s1
InChIKeyNFQGTBUWFYETBE-CVEARBPZSA-N
XLogP5.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
2-[2-(4-cyanophenyl)propyl]-5-methylbenzonitrile
CID 138574721
4-[(1S,3S)-3-chloro-1-hydroxy-3-(4-methylphenyl)propyl]benzonitrile
CID 101391113
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
(2S,4R)-4-(4-methylphenyl)pentan-2-amine
CID 11789769
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
4-(5-oxopentan-2-yl)benzonitrile
CID 15818332
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
CID 83927493

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile (CID 71129166) is 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile is Cc1ccc([C@H](C)C[C@H](C)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile?
The InChIKey is NFQGTBUWFYETBE-CVEARBPZSA-N. The full InChI is InChI=1S/C19H21N/c1-14-4-8-18(9-5-14)15(2)12-16(3)19-10-6-17(13-20)7-11-19/h4-11,15-16H,12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile?
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile has a molecular weight of 263.38 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile is sourced from PubChem (CID 71129166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).