2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile

C20H21N3 — CID 563855

IUPAC2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(/N=C2\CCCN2Cc2ccccc2)c1C#N
InChIInChI=1S/C20H21N3/c1-15-10-11-16(2)20(18(15)13-21)22-19-9-6-12-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12,14H2,1-2H3/b22-19+
InChIKeyZHNGFSYJZOZTLL-ZBJSNUHESA-N
MW303.41 g/mol
LogP4.50
Rot. Bonds3

About 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile

2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile (PubChem CID 563855) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile
PubChem CID563855
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(/N=C2\CCCN2Cc2ccccc2)c1C#N
InChIInChI=1S/C20H21N3/c1-15-10-11-16(2)20(18(15)13-21)22-19-9-6-12-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12,14H2,1-2H3/b22-19+
InChIKeyZHNGFSYJZOZTLL-ZBJSNUHESA-N
XLogP4.50
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Benzyl-pyrrolidin-2-ylideneamino)benzonitrile
CID 758406
2-{[(2E)-1-benzylpyrrolidin-2-ylidene]amino}-5-methylbenzonitrile
CID 788655
2-[(1-Benzyl-2-pyrrolidinylidene)amino]-3,5-dimethylbenzonitrile
CID 561465
2-Ethyl-3-methyl-4-(2-methylphenyl)-4,5-dihydro-1,3-benzodiazepine
CID 12909720
(2Z)-2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 13675344
(2E)-2-[3-methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 13675345
2-[3-Methyl-6-(4-methylpiperazin-1-yl)benzo[c][1]benzazepin-11-ylidene]acetonitrile
CID 54487791
2-{[(2E)-1-benzylpyrrolidin-2-ylidene]amino}-3-methylbenzonitrile
CID 561293
2-{[(2E)-1-(3-methylphenyl)pyrrolidin-2-ylidene]amino}benzonitrile
CID 577870
5-methyl-2-{[(2E)-1-methylpyrrolidin-2-ylidene]amino}benzonitrile
CID 3486986
3,6-dimethyl-2-{[(2E)-1-methylpyrrolidin-2-ylidene]amino}benzonitrile
CID 3546113
3-methyl-2-{[(2E)-1-methylpyrrolidin-2-ylidene]amino}benzonitrile
CID 4203721

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile (CID 563855) is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile is Cc1ccc(C)c(/N=C2\CCCN2Cc2ccccc2)c1C#N.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile?
The InChIKey is ZHNGFSYJZOZTLL-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H21N3/c1-15-10-11-16(2)20(18(15)13-21)22-19-9-6-12-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12,14H2,1-2H3/b22-19+.
What are the key properties of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile?
2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile has a molecular weight of 303.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,6-dimethylbenzonitrile is sourced from PubChem (CID 563855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).