N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide

C17H23N5 — CID 143539232

IUPACN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
SMILESCN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N
InChIInChI=1S/C17H23N5/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19/h6-8,12H,9H2,1-5H3,(H2,20,21)
InChIKeyZFOSTOIYAMFFJK-UHFFFAOYSA-N
MW297.41 g/mol
LogP2.62
Rot. Bonds5

About N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide

N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide (PubChem CID 143539232) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide.

Molecular Properties

Compound NameN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
PubChem CID143539232
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC NameN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
SMILESCN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N
InChIInChI=1S/C17H23N5/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19/h6-8,12H,9H2,1-5H3,(H2,20,21)
InChIKeyZFOSTOIYAMFFJK-UHFFFAOYSA-N
XLogP2.62
TPSA89.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
CID 143539231
2-[3-(2-cyanopropan-2-yl)-5-(triazol-2-ylmethyl)phenyl]-2-methylpropanenitrile
CID 123133827
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338
ethyl 2-amino-2-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyliminomethylimino]acetate
CID 142963238
N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
CID 143539235
N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide
CID 142962949
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
CID 172764303
CID 172764303
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
CID 143758636
2-[4-(1,1-difluorobutyl)phenyl]-2-methylpropanenitrile
CID 116992180

Frequently Asked Questions

What is the IUPAC name of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide?
The IUPAC name of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide (CID 143539232) is N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide.
What is the SMILES notation for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide?
The canonical SMILES for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide is CN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N.
What is the InChIKey of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide?
The InChIKey is ZFOSTOIYAMFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19/h6-8,12H,9H2,1-5H3,(H2,20,21).
What are the key properties of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide?
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide has a molecular weight of 297.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide is sourced from PubChem (CID 143539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).