1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

C13H15N5 — CID 118983741

IUPAC1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC#Cc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1
InChIInChI=1S/C13H15N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h1,5-8H,2-3H3,(H2,14,17)(H2,15,18)/b16-11+
InChIKeyLLHPKRSDETZLSB-LFIBNONCSA-N
MW241.30 g/mol
LogP0.71
Rot. Bonds3

About 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (PubChem CID 118983741) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.

Molecular Properties

Compound Name1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
PubChem CID118983741
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC#Cc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1
InChIInChI=1S/C13H15N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h1,5-8H,2-3H3,(H2,14,17)(H2,15,18)/b16-11+
InChIKeyLLHPKRSDETZLSB-LFIBNONCSA-N
XLogP0.71
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983783
1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983766
1-(3-ethynylphenyl)ethanol
CID 163361172
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol
CID 136791477
(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane
CID 118561810
2-chloro-N'-(3-cyanophenyl)ethanimidamide
CID 151835289
5-[2-[2-(dimethylamino)ethyl-methylamino]propan-2-yl]-4-ethoxy-N'-(3-ethynylphenyl)-2-(methylamino)benzenecarboximidamide
CID 89321022
4-[(4-aminopiperidin-1-yl)methyl]-N'-(3-ethynylphenyl)-2-(methylamino)-1H-pyrrole-3-carboximidamide
CID 136642901
N-(3-ethynylphenyl)-1-(2-methoxy-5-nitrosophenyl)methanimine
CID 142621639
1-ethoxy-3-ethynylbenzene
CID 53434126
1-ethynyl-3-ethynylbenzene
CID 102097172

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The IUPAC name of 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (CID 118983741) is 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.
What is the SMILES notation for 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The canonical SMILES for 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is C#Cc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1.
What is the InChIKey of 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The InChIKey is LLHPKRSDETZLSB-LFIBNONCSA-N. The full InChI is InChI=1S/C13H15N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h1,5-8H,2-3H3,(H2,14,17)(H2,15,18)/b16-11+.
What are the key properties of 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide has a molecular weight of 241.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is sourced from PubChem (CID 118983741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).