2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile

C28H30N2 — CID 118458071

IUPAC2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile
SMILESCCCc1cccc(C(C#N)(c2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C28H30N2/c1-2-10-23-13-9-16-26(19-23)28(22-29,25-14-7-4-8-15-25)27-17-18-30(21-27)20-24-11-5-3-6-12-24/h3-9,11-16,19,27H,2,10,17-18,20-21H2,1H3/t27-,28?/m1/s1
InChIKeyBNJFJZMUPZLGGM-QXPUDEPPSA-N
MW394.56 g/mol
LogP5.97
Rot. Bonds7

About 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile

2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile (PubChem CID 118458071) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile
PubChem CID118458071
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile
SMILESCCCc1cccc(C(C#N)(c2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2)c1
InChIInChI=1S/C28H30N2/c1-2-10-23-13-9-16-26(19-23)28(22-29,25-14-7-4-8-15-25)27-17-18-30(21-27)20-24-11-5-3-6-12-24/h3-9,11-16,19,27H,2,10,17-18,20-21H2,1H3/t27-,28?/m1/s1
InChIKeyBNJFJZMUPZLGGM-QXPUDEPPSA-N
XLogP5.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[(3R)-1-benzylpyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 95560258
4-tert-butyl-1-[(3-tert-butylphenyl)methyl]piperidine
CID 153484507
(3R)-1-benzyl-3-ethylpiperidine-4-carbonitrile
CID 178171793
2-[(3S)-1-(4-methylphenyl)sulfanylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
CID 89233429
(2S)-2-(1-benzylpiperidin-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]-2-phenylacetonitrile
CID 146168054
(1-benzylpiperidin-4-yl)-diphenylmethanamine
CID 154244173
1-benzyl-3-propylpyrrolidine
CID 12648211
1-benzyl-3-ethylpyrrolidine
CID 12648208
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
2-(1-benzylpiperidin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 83982590
2-(1-benzoylpyrrolidin-3-yl)-2,2-diphenylacetonitrile
CID 68630760

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile?
The IUPAC name of 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile (CID 118458071) is 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile.
What is the SMILES notation for 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile?
The canonical SMILES for 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile is CCCc1cccc(C(C#N)(c2ccccc2)[C@@H]2CCN(Cc3ccccc3)C2)c1.
What is the InChIKey of 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile?
The InChIKey is BNJFJZMUPZLGGM-QXPUDEPPSA-N. The full InChI is InChI=1S/C28H30N2/c1-2-10-23-13-9-16-26(19-23)28(22-29,25-14-7-4-8-15-25)27-17-18-30(21-27)20-24-11-5-3-6-12-24/h3-9,11-16,19,27H,2,10,17-18,20-21H2,1H3/t27-,28?/m1/s1.
What are the key properties of 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile?
2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile has a molecular weight of 394.56 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenyl-2-(3-propylphenyl)acetonitrile is sourced from PubChem (CID 118458071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).