About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole (PubChem CID 171097366) has the molecular formula C34H42FN5
and a molecular weight of 539.74 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole.
Molecular Properties
| Compound Name | N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole |
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| PubChem CID | 171097366 |
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| Molecular Formula | C34H42FN5 |
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| Molecular Weight | 539.74 g/mol |
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| Exact Mass | 539.34 |
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| IUPAC Name | N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole |
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| SMILES | C=C(NCc1ccccc1)C1CCCN1C.C=CCN1C(=C)Nc2ccccc21.NC1(c2ccccc2F)CC1 |
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| InChI | InChI=1S/C14H20N2.C11H12N2.C9H10FN/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-3-8-13-9(2)12-10-6-4-5-7-11(10)13;10-8-4-2-1-3-7(8)9(11)5-6-9/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-7,12H,1-2,8H2;1-4H,5-6,11H2 |
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| InChIKey | FDYWQMCZTHCODQ-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 56.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.74 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole (CID 171097366) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole is C=C(NCc1ccccc1)C1CCCN1C.C=CCN1C(=C)Nc2ccccc21.NC1(c2ccccc2F)CC1.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole?
The InChIKey is FDYWQMCZTHCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C11H12N2.C9H10FN/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-3-8-13-9(2)12-10-6-4-5-7-11(10)13;10-8-4-2-1-3-7(8)9(11)5-6-9/h3-5,7-8,14-15H,1,6,9-11H2,2H3;3-7,12H,1-2,8H2;1-4H,5-6,11H2.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole has a molecular weight of 539.74 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluorophenyl)cyclopropan-1-amine;2-methylidene-3-prop-2-enyl-1H-benzimidazole is sourced from PubChem (CID 171097366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).