2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile

C19H19N3 — CID 788655

IUPAC2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile
SMILESCc1ccc(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C19H19N3/c1-15-9-10-18(17(12-15)13-20)21-19-8-5-11-22(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3/b21-19+
InChIKeyBKKHEKSMXSMSRV-XUTLUUPISA-N
MW289.38 g/mol
LogP4.19
Rot. Bonds3

About 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile

2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile (PubChem CID 788655) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile
PubChem CID788655
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile
SMILESCc1ccc(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1
InChIInChI=1S/C19H19N3/c1-15-9-10-18(17(12-15)13-20)21-19-8-5-11-22(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3/b21-19+
InChIKeyBKKHEKSMXSMSRV-XUTLUUPISA-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile (CID 788655) is 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile is Cc1ccc(/N=C2\CCCN2Cc2ccccc2)c(C#N)c1.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile?
The InChIKey is BKKHEKSMXSMSRV-XUTLUUPISA-N. The full InChI is InChI=1S/C19H19N3/c1-15-9-10-18(17(12-15)13-20)21-19-8-5-11-22(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,14H2,1H3/b21-19+.
What are the key properties of 2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-methylbenzonitrile?
2-[(1-benzylpyrrolidin-2-ylidene)amino]-5-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]-5-methylbenzonitrile is sourced from PubChem (CID 788655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).