3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide

C14H21N3O — CID 82739133

IUPAC3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C2CCOC2C)c1
InChIInChI=1S/C14H21N3O/c1-10-13(6-7-18-10)17(2)9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,15,16)
InChIKeySYBQGUYJYMFKED-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.58
Rot. Bonds4

About 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide

3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 82739133) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID82739133
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C2CCOC2C)c1
InChIInChI=1S/C14H21N3O/c1-10-13(6-7-18-10)17(2)9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,15,16)
InChIKeySYBQGUYJYMFKED-UHFFFAOYSA-N
XLogP1.58
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.58
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'}

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Related Compounds

3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
3-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzenecarboximidamide
CID 102632464
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-(2-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82741453
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63682795
2-methyl-3-[methyl-(2-methyloxolan-3-yl)amino]propanimidamide
CID 82739225
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide (CID 82739133) is 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)C2CCOC2C)c1.
What is the InChIKey of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is SYBQGUYJYMFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-13(6-7-18-10)17(2)9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,15,16).
What are the key properties of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide?
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 82739133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).