2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile

C21H24N2 — CID 67085798

IUPAC2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
SMILESCc1ccccc1Cc1ccc([C@@]2(CC#N)C[C@H](C)CN2)cc1
InChIInChI=1S/C21H24N2/c1-16-14-21(11-12-22,23-15-16)20-9-7-18(8-10-20)13-19-6-4-3-5-17(19)2/h3-10,16,23H,11,13-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyBMEUXSNLZPSUFW-HRAATJIYSA-N
MW304.44 g/mol
LogP4.32
Rot. Bonds4

About 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile

2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 67085798) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
PubChem CID67085798
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
SMILESCc1ccccc1Cc1ccc([C@@]2(CC#N)C[C@H](C)CN2)cc1
InChIInChI=1S/C21H24N2/c1-16-14-21(11-12-22,23-15-16)20-9-7-18(8-10-20)13-19-6-4-3-5-17(19)2/h3-10,16,23H,11,13-15H2,1-2H3/t16-,21+/m0/s1
InChIKeyBMEUXSNLZPSUFW-HRAATJIYSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile (CID 67085798) is 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile is Cc1ccccc1Cc1ccc([C@@]2(CC#N)C[C@H](C)CN2)cc1.
What is the InChIKey of 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile?
The InChIKey is BMEUXSNLZPSUFW-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24N2/c1-16-14-21(11-12-22,23-15-16)20-9-7-18(8-10-20)13-19-6-4-3-5-17(19)2/h3-10,16,23H,11,13-15H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile?
2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 304.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methyl-2-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 67085798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).