3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide

C18H21N3 — CID 66419318

IUPAC3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC2Cc3ccccc32)c1
InChIInChI=1S/C18H21N3/c1-21(11-13-5-4-7-15(9-13)18(19)20)12-16-10-14-6-2-3-8-17(14)16/h2-9,16H,10-12H2,1H3,(H3,19,20)
InChIKeyYXENHRZIUYQCQD-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.74
Rot. Bonds5

About 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide

3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 66419318) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID66419318
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC2Cc3ccccc32)c1
InChIInChI=1S/C18H21N3/c1-21(11-13-5-4-7-15(9-13)18(19)20)12-16-10-14-6-2-3-8-17(14)16/h2-9,16H,10-12H2,1H3,(H3,19,20)
InChIKeyYXENHRZIUYQCQD-UHFFFAOYSA-N
XLogP2.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63682795
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzenecarboximidamide
CID 102632464
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide (CID 66419318) is 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CC2Cc3ccccc32)c1.
What is the InChIKey of 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is YXENHRZIUYQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-21(11-13-5-4-7-15(9-13)18(19)20)12-16-10-14-6-2-3-8-17(14)16/h2-9,16H,10-12H2,1H3,(H3,19,20).
What are the key properties of 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide?
3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 279.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 66419318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).