2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile

C20H21N3 — CID 561465

IUPAC2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C20H21N3/c1-15-11-16(2)20(18(12-15)13-21)22-19-9-6-10-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,14H2,1-2H3/b22-19+
InChIKeyGXANNVSIWMCUOM-ZBJSNUHESA-N
MW303.41 g/mol
LogP4.50
Rot. Bonds3

About 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile

2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile (PubChem CID 561465) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile
PubChem CID561465
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile
SMILESCc1cc(C)c(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C20H21N3/c1-15-11-16(2)20(18(12-15)13-21)22-19-9-6-10-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,14H2,1-2H3/b22-19+
InChIKeyGXANNVSIWMCUOM-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'}

Analyze 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyrrolidin-2-ylideneamino)-3,6-dimethyl-benzonitrile
CID 563855
5-Methyl-2-[(1-methyl-2-azepanylidene)amino]benzonitrile
CID 9549109
2-Ethyl-3-methyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine
CID 12915176
3-Methyl-4-phenyl-2-propyl-4,5-dihydro-1,3-benzodiazepine
CID 12915180
2-{[(2E)-1-benzylpyrrolidin-2-ylidene]amino}-3-methylbenzonitrile
CID 561293
2-{[(2E)-1-(3-methylphenyl)pyrrolidin-2-ylidene]amino}benzonitrile
CID 577870
2-{[(2E)-1-methylpyrrolidin-2-ylidene]amino}benzonitrile
CID 758367
(2Z)-1-Ethyl-6-methyl-N-(4-methylphenyl)-1,2-dihydroquinolin-2-imine
CID 6620876
6-Methyl-2,3-trimethylene-3,4-dihydroquinazoline
CID 18992851
5-Methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile
CID 899463

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile (CID 561465) is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile is Cc1cc(C)c(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile?
The InChIKey is GXANNVSIWMCUOM-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H21N3/c1-15-11-16(2)20(18(12-15)13-21)22-19-9-6-10-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,14H2,1-2H3/b22-19+.
What are the key properties of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-dimethylbenzonitrile?
2-[(1-benzylpyrrolidin-2-ylidene)amino]-3,5-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]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).