3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile

C21H24N2 — CID 166874622

IUPAC3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile
SMILESCc1cc(C#N)cc(Cc2cc(C)cc(CN3CCCC3)c2)c1
InChIInChI=1S/C21H24N2/c1-16-7-18(12-20(9-16)14-22)11-19-8-17(2)10-21(13-19)15-23-5-3-4-6-23/h7-10,12-13H,3-6,11,15H2,1-2H3
InChIKeyOKZQLBQVZJYKJF-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.36
Rot. Bonds4

About 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile

3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile (PubChem CID 166874622) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile
PubChem CID166874622
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile
SMILESCc1cc(C#N)cc(Cc2cc(C)cc(CN3CCCC3)c2)c1
InChIInChI=1S/C21H24N2/c1-16-7-18(12-20(9-16)14-22)11-19-8-17(2)10-21(13-19)15-23-5-3-4-6-23/h7-10,12-13H,3-6,11,15H2,1-2H3
InChIKeyOKZQLBQVZJYKJF-UHFFFAOYSA-N
XLogP4.36
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-4-cyano-4-phenylpiperidine
CID 191408
Benzyl-methyl-(5-phenyl-pentyl)-amine
CID 18790196
2,2-Diphenyl-4-pyrrolidin-1-ylbutanenitrile
CID 12300620
alpha-Phenyl-1-(phenylmethyl)-4-piperidineacetonitrile
CID 98062
4-((Pyrrolidin-1-yl)methyl)benzonitrile
CID 4962803
2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]-N,N-dimethylethanamine
CID 44454933
1-Benzylpyrrolidine-3-carbonitrile
CID 4674579
(1-Benzyl-4-piperidinyl)(phenyl)acetonitrile
CID 15945684
2-Benzyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole-8-carbonitrile
CID 44305196
Mls003171101
CID 336684
(Z)-3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
CID 57342372
1-Methyl-2-(3-methylphenyl)pyrrolidine
CID 284905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile (CID 166874622) is 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile is Cc1cc(C#N)cc(Cc2cc(C)cc(CN3CCCC3)c2)c1.
What is the InChIKey of 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile?
The InChIKey is OKZQLBQVZJYKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-16-7-18(12-20(9-16)14-22)11-19-8-17(2)10-21(13-19)15-23-5-3-4-6-23/h7-10,12-13H,3-6,11,15H2,1-2H3.
What are the key properties of 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile?
3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile has a molecular weight of 304.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 166874622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).