N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C19H31IN4 — CID 109441610

IUPACN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H30N4.HI/c1-20-19(23-13-16-8-4-5-9-17(16)14-23)21-12-15-7-6-10-18(11-15)22(2)3;/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,20,21);1H
InChIKeyATFIMKFXVMWFGP-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.57
Rot. Bonds3

About N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109441610) has the molecular formula C19H31IN4 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109441610
Molecular FormulaC19H31IN4
Molecular Weight442.39 g/mol
Exact Mass442.16
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H30N4.HI/c1-20-19(23-13-16-8-4-5-9-17(16)14-23)21-12-15-7-6-10-18(11-15)22(2)3;/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,20,21);1H
InChIKeyATFIMKFXVMWFGP-UHFFFAOYSA-N
XLogP3.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.57
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441566
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443325
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
1-cyclopentyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110992770
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962158
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
N-[3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109442040
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442988
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109442196

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109441610) is N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(N(C)C)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ATFIMKFXVMWFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4.HI/c1-20-19(23-13-16-8-4-5-9-17(16)14-23)21-12-15-7-6-10-18(11-15)22(2)3;/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109441610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).