2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile

C19H19N3 — CID 561293

IUPAC2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1/N=C1\CCCN1Cc1ccccc1
InChIInChI=1S/C19H19N3/c1-15-7-5-10-17(13-20)19(15)21-18-11-6-12-22(18)14-16-8-3-2-4-9-16/h2-5,7-10H,6,11-12,14H2,1H3/b21-18+
InChIKeyHLOAXYLTACMODV-DYTRJAOYSA-N
MW289.38 g/mol
LogP4.19
Rot. Bonds3

About 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile

2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile (PubChem CID 561293) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile
PubChem CID561293
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1/N=C1\CCCN1Cc1ccccc1
InChIInChI=1S/C19H19N3/c1-15-7-5-10-17(13-20)19(15)21-18-11-6-12-22(18)14-16-8-3-2-4-9-16/h2-5,7-10H,6,11-12,14H2,1H3/b21-18+
InChIKeyHLOAXYLTACMODV-DYTRJAOYSA-N
XLogP4.19
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile (CID 561293) is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1/N=C1\CCCN1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile?
The InChIKey is HLOAXYLTACMODV-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H19N3/c1-15-7-5-10-17(13-20)19(15)21-18-11-6-12-22(18)14-16-8-3-2-4-9-16/h2-5,7-10H,6,11-12,14H2,1H3/b21-18+.
What are the key properties of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile?
2-[(1-benzylpyrrolidin-2-ylidene)amino]-3-methylbenzonitrile has a molecular weight of 289.38 g/mol, XLogP of 4.19, 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-methylbenzonitrile is sourced from PubChem (CID 561293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).