2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile

C18H17N3 — CID 577870

IUPAC2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile
SMILESCc1cccc(N2CCC/C2=N\c2ccccc2C#N)c1
InChIInChI=1S/C18H17N3/c1-14-6-4-8-16(12-14)21-11-5-10-18(21)20-17-9-3-2-7-15(17)13-19/h2-4,6-9,12H,5,10-11H2,1H3/b20-18+
InChIKeyLNLWKEHLJDQOSI-CZIZESTLSA-N
MW275.36 g/mol
LogP4.20
Rot. Bonds2

About 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile

2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile (PubChem CID 577870) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile
PubChem CID577870
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile
SMILESCc1cccc(N2CCC/C2=N\c2ccccc2C#N)c1
InChIInChI=1S/C18H17N3/c1-14-6-4-8-16(12-14)21-11-5-10-18(21)20-17-9-3-2-7-15(17)13-19/h2-4,6-9,12H,5,10-11H2,1H3/b20-18+
InChIKeyLNLWKEHLJDQOSI-CZIZESTLSA-N
XLogP4.20
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.20
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-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile (CID 577870) is 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile is Cc1cccc(N2CCC/C2=N\c2ccccc2C#N)c1.
What is the InChIKey of 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile?
The InChIKey is LNLWKEHLJDQOSI-CZIZESTLSA-N. The full InChI is InChI=1S/C18H17N3/c1-14-6-4-8-16(12-14)21-11-5-10-18(21)20-17-9-3-2-7-15(17)13-19/h2-4,6-9,12H,5,10-11H2,1H3/b20-18+.
What are the key properties of 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile?
2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile has a molecular weight of 275.36 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylphenyl)pyrrolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 577870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).