N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine

C12H16N3+ — CID 87690378

IUPACN-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine
SMILESCN/N=C/[N+]1(C)CC=Cc2ccccc21
InChIInChI=1S/C12H16N3/c1-13-14-10-15(2)9-5-7-11-6-3-4-8-12(11)15/h3-8,10,13H,9H2,1-2H3/q+1/b14-10+
InChIKeyQDVCONSECSFWMV-GXDHUFHOSA-N
MW202.28 g/mol
LogP1.81
Rot. Bonds2

About N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine

N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine (PubChem CID 87690378) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine.

Molecular Properties

Compound NameN-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine
PubChem CID87690378
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC NameN-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine
SMILESCN/N=C/[N+]1(C)CC=Cc2ccccc21
InChIInChI=1S/C12H16N3/c1-13-14-10-15(2)9-5-7-11-6-3-4-8-12(11)15/h3-8,10,13H,9H2,1-2H3/q+1/b14-10+
InChIKeyQDVCONSECSFWMV-GXDHUFHOSA-N
XLogP1.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,4-Dihydroquinazoline
CID 583065
3-phenyl-4H-quinazoline;hydrochloride
CID 15945624
Hydrazine, (p-(diethylamino)benzyl)-,
CID 22728070
N-(2-Aminomethyl)phenyl)-N,N-dimethylamine
CID 2760939
[2-(Piperidin-1-yl)phenyl]methanamine
CID 2776509
1-propyl-4H-quinazolin-2-amine
CID 134155182
N-benzyl-1-propyl-4H-quinazolin-2-amine
CID 134156428
N-(2,4-Dimethylphenyl)-N-methylimidoformamide
CID 20470070
3-Methyl-3,4-dihydroquinazoline
CID 5324696
Quinoline, 1,2-dihydro-1-tert-valeryl-
CID 3051407
2-(4-Methyl-1-piperazinyl)benzenemethanamine
CID 2795568
Methyl(((2-(piperidin-1-yl)phenyl)methyl))amine
CID 7064027

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine?
The IUPAC name of N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine (CID 87690378) is N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine.
What is the SMILES notation for N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine?
The canonical SMILES for N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine is CN/N=C/[N+]1(C)CC=Cc2ccccc21.
What is the InChIKey of N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine?
The InChIKey is QDVCONSECSFWMV-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H16N3/c1-13-14-10-15(2)9-5-7-11-6-3-4-8-12(11)15/h3-8,10,13H,9H2,1-2H3/q+1/b14-10+.
What are the key properties of N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine?
N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine has a molecular weight of 202.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methyl-2H-quinolin-1-ium-1-yl)methylideneamino]methanamine is sourced from PubChem (CID 87690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).