N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine

C30H40FN5 — CID 171097473

IUPACN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC(N)=C(C)C1.Fc1ncccc1C1CC1
InChIInChI=1S/C14H20N2.C8H8FN.C8H12N2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;9-8-7(6-3-4-6)2-1-5-10-8;1-3-4-7-5-6(2)8(9)10-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-2,5-6H,3-4H2;3H,1,4-5,9H2,2H3
InChIKeyHGBPXVZIMCKDPU-UHFFFAOYSA-N
MW489.68 g/mol
LogP6.08
Rot. Bonds7

About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine (PubChem CID 171097473) has the molecular formula C30H40FN5 and a molecular weight of 489.68 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine.

Molecular Properties

Compound NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine
PubChem CID171097473
Molecular FormulaC30H40FN5
Molecular Weight489.68 g/mol
Exact Mass489.33
IUPAC NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC(N)=C(C)C1.Fc1ncccc1C1CC1
InChIInChI=1S/C14H20N2.C8H8FN.C8H12N2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;9-8-7(6-3-4-6)2-1-5-10-8;1-3-4-7-5-6(2)8(9)10-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-2,5-6H,3-4H2;3H,1,4-5,9H2,2H3
InChIKeyHGBPXVZIMCKDPU-UHFFFAOYSA-N
XLogP6.08
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine (CID 171097473) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine is C=C(NCc1ccccc1)C1CCCN1C.C=CCC1=NC(N)=C(C)C1.Fc1ncccc1C1CC1.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine?
The InChIKey is HGBPXVZIMCKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C8H8FN.C8H12N2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;9-8-7(6-3-4-6)2-1-5-10-8;1-3-4-7-5-6(2)8(9)10-7/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-2,5-6H,3-4H2;3H,1,4-5,9H2,2H3.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine has a molecular weight of 489.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 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;3-cyclopropyl-2-fluoropyridine;4-methyl-2-prop-2-enyl-3H-pyrrol-5-amine is sourced from PubChem (CID 171097473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).