2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile

C15H15N3 — CID 23053141

IUPAC2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile
SMILESCc1cccc(CN2CCC(=C(C#N)C#N)C2)c1
InChIInChI=1S/C15H15N3/c1-12-3-2-4-13(7-12)10-18-6-5-14(11-18)15(8-16)9-17/h2-4,7H,5-6,10-11H2,1H3
InChIKeyRUKGKEHVOPKTBD-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.54
Rot. Bonds2

About 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile

2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile (PubChem CID 23053141) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile
PubChem CID23053141
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile
SMILESCc1cccc(CN2CCC(=C(C#N)C#N)C2)c1
InChIInChI=1S/C15H15N3/c1-12-3-2-4-13(7-12)10-18-6-5-14(11-18)15(8-16)9-17/h2-4,7H,5-6,10-11H2,1H3
InChIKeyRUKGKEHVOPKTBD-UHFFFAOYSA-N
XLogP2.54
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
2-(1-benzylpiperidin-4-ylidene)propanenitrile
CID 20686977
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 45366485
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
N-(2-cyanoethyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 18124456
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 173153441

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile (CID 23053141) is 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile is Cc1cccc(CN2CCC(=C(C#N)C#N)C2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile?
The InChIKey is RUKGKEHVOPKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-12-3-2-4-13(7-12)10-18-6-5-14(11-18)15(8-16)9-17/h2-4,7H,5-6,10-11H2,1H3.
What are the key properties of 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile?
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile has a molecular weight of 237.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile is sourced from PubChem (CID 23053141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).