N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole

C30H38FN7 — CID 165138389

IUPACN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCn1cnc2ccccc21.NC(N)c1cccnc1F
InChIInChI=1S/C14H20N2.C10H10N2.C6H8FN3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;7-5-4(6(8)9)2-1-3-10-5/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-6,8H,1,7H2;1-3,6H,8-9H2
InChIKeyZITGUAKRPQNTFH-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.74
Rot. Bonds7

About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole (PubChem CID 165138389) has the molecular formula C30H38FN7 and a molecular weight of 515.68 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole.

Molecular Properties

Compound NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
PubChem CID165138389
Molecular FormulaC30H38FN7
Molecular Weight515.68 g/mol
Exact Mass515.32
IUPAC NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCn1cnc2ccccc21.NC(N)c1cccnc1F
InChIInChI=1S/C14H20N2.C10H10N2.C6H8FN3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;7-5-4(6(8)9)2-1-3-10-5/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-6,8H,1,7H2;1-3,6H,8-9H2
InChIKeyZITGUAKRPQNTFH-UHFFFAOYSA-N
XLogP4.74
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole (CID 165138389) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole is C=C(NCc1ccccc1)C1CCCN1C.C=CCn1cnc2ccccc21.NC(N)c1cccnc1F.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole?
The InChIKey is ZITGUAKRPQNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C10H10N2.C6H8FN3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-7-12-8-11-9-5-3-4-6-10(9)12;7-5-4(6(8)9)2-1-3-10-5/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-6,8H,1,7H2;1-3,6H,8-9H2.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole has a molecular weight of 515.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole is sourced from PubChem (CID 165138389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).