N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine

C32H42FN7 — CID 171097527

IUPACN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine
SMILESC=C(NCc1ccccc1)C1CCCN1C.NC1(c2cccnc2F)CC1.[H]/N=C(\CC=C)c1ccccc1NN
InChIInChI=1S/C14H20N2.C10H13N3.C8H9FN2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-5-9(11)8-6-3-4-7-10(8)13-12;9-7-6(2-1-5-11-7)8(10)3-4-8/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-4,6-7,11,13H,1,5,12H2;1-2,5H,3-4,10H2/b;11-9+;
InChIKeySEVYTHIISCOWDY-XHNJQLCBSA-N
MW543.74 g/mol
LogP5.47
Rot. Bonds9

About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine (PubChem CID 171097527) has the molecular formula C32H42FN7 and a molecular weight of 543.74 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine.

Molecular Properties

Compound NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine
PubChem CID171097527
Molecular FormulaC32H42FN7
Molecular Weight543.74 g/mol
Exact Mass543.35
IUPAC NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine
SMILESC=C(NCc1ccccc1)C1CCCN1C.NC1(c2cccnc2F)CC1.[H]/N=C(\CC=C)c1ccccc1NN
InChIInChI=1S/C14H20N2.C10H13N3.C8H9FN2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-5-9(11)8-6-3-4-7-10(8)13-12;9-7-6(2-1-5-11-7)8(10)3-4-8/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-4,6-7,11,13H,1,5,12H2;1-2,5H,3-4,10H2/b;11-9+;
InChIKeySEVYTHIISCOWDY-XHNJQLCBSA-N
XLogP5.47
TPSA116.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine (CID 171097527) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine is C=C(NCc1ccccc1)C1CCCN1C.NC1(c2cccnc2F)CC1.[H]/N=C(\CC=C)c1ccccc1NN.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine?
The InChIKey is SEVYTHIISCOWDY-XHNJQLCBSA-N. The full InChI is InChI=1S/C14H20N2.C10H13N3.C8H9FN2/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;1-2-5-9(11)8-6-3-4-7-10(8)13-12;9-7-6(2-1-5-11-7)8(10)3-4-8/h3-5,7-8,14-15H,1,6,9-11H2,2H3;2-4,6-7,11,13H,1,5,12H2;1-2,5H,3-4,10H2/b;11-9+;.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine has a molecular weight of 543.74 g/mol, XLogP of 5.47, 9 rotatable bonds, 5 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;1-(2-fluoro-3-pyridinyl)cyclopropan-1-amine;1-(2-hydrazinylphenyl)but-3-en-1-imine is sourced from PubChem (CID 171097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).