N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine

C12H22N3+ — CID 88847086

IUPACN-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCC1=[N+](CC=C)C(C)CN1
InChIInChI=1S/C12H21N3/c1-4-7-13-8-6-12-14-10-11(3)15(12)9-5-2/h4-5,11,13H,1-2,6-10H2,3H3/p+1
InChIKeyMLAYFVHYPDTTCE-UHFFFAOYSA-O
MW208.33 g/mol
LogP0.74
Rot. Bonds7

About N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine

N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine (PubChem CID 88847086) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine
PubChem CID88847086
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC NameN-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine
SMILESC=CCNCCC1=[N+](CC=C)C(C)CN1
InChIInChI=1S/C12H21N3/c1-4-7-13-8-6-12-14-10-11(3)15(12)9-5-2/h4-5,11,13H,1-2,6-10H2,3H3/p+1
InChIKeyMLAYFVHYPDTTCE-UHFFFAOYSA-O
XLogP0.74
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methylpropyl)-4-prop-2-enylpiperazine
CID 10682143
2-(4,5-dihydro-1H-imidazol-2-yl)-1,4-bis(prop-2-enyl)piperazine
CID 10799723
2-(4,5-dihydro-1H-imidazol-2-yl)-1,4-bis(2-methylprop-2-enyl)piperazine
CID 10801470
5-ethenyl-2-ethyl-4,5-dihydro-1H-imidazole
CID 19431843
5-methyl-2-prop-2-enyl-4,5-dihydro-1H-imidazole
CID 66693008
2-(2-prop-2-enyl-4,5-dihydro-1H-imidazol-5-yl)ethanamine
CID 66830765
2-Ethyl-1-prop-2-enyl-4,5-dihydroimidazol-4-amine
CID 66830767
1-(4,5-dihydro-1H-imidazol-2-yl)prop-2-en-1-amine
CID 67154122
N-[1-(3-methyl-2-prop-2-enyl-4,5-dihydroimidazol-3-ium-1-yl)ethyl]prop-2-en-1-amine
CID 67176355
N-[2-(2-methyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]prop-2-en-1-amine
CID 67176356
1-(2-prop-2-enyl-4,5-dihydro-1H-imidazol-5-yl)prop-2-en-1-amine
CID 67239726
5-ethenyl-2-propyl-4,5-dihydro-1H-imidazole
CID 67315808

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine (CID 88847086) is N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine is C=CCNCCC1=[N+](CC=C)C(C)CN1.
What is the InChIKey of N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine?
The InChIKey is MLAYFVHYPDTTCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3/c1-4-7-13-8-6-12-14-10-11(3)15(12)9-5-2/h4-5,11,13H,1-2,6-10H2,3H3/p+1.
What are the key properties of N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine?
N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine has a molecular weight of 208.33 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium-2-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 88847086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).