N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide

C13H17N3 — CID 125470883

IUPACN-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide
SMILESC/C(=N\[C@H](C)c1cc(C)ccc1C)NC#N
InChIInChI=1S/C13H17N3/c1-9-5-6-10(2)13(7-9)11(3)16-12(4)15-8-14/h5-7,11H,1-4H3,(H,15,16)/t11-/m1/s1
InChIKeyFPXYUGWTYKGANF-LLVKDONJSA-N
MW215.30 g/mol
LogP2.85
Rot. Bonds2

About N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide

N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide (PubChem CID 125470883) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide
PubChem CID125470883
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide
SMILESC/C(=N\[C@H](C)c1cc(C)ccc1C)NC#N
InChIInChI=1S/C13H17N3/c1-9-5-6-10(2)13(7-9)11(3)16-12(4)15-8-14/h5-7,11H,1-4H3,(H,15,16)/t11-/m1/s1
InChIKeyFPXYUGWTYKGANF-LLVKDONJSA-N
XLogP2.85
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N'-[(1S)-1-(2,4-dimethylphenyl)ethyl]ethanimidamide
CID 129362959
N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
CID 142827740
N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
CID 129362237
3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile
CID 116909868
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
3-amino-2-(2,5-dimethylphenyl)propanenitrile
CID 82503364
3-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)propanenitrile
CID 82139465
N-cyano-3-(2,5-dimethylphenoxy)propanamide
CID 79194357
2-(2,5-dimethylphenyl)hexan-3-ol
CID 83050609
(2S)-2-[1-(2,5-dimethylphenyl)ethylamino]propan-1-ol
CID 103788966
2-(2,5-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327488

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide?
The IUPAC name of N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide (CID 125470883) is N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide.
What is the SMILES notation for N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide?
The canonical SMILES for N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide is C/C(=N\[C@H](C)c1cc(C)ccc1C)NC#N.
What is the InChIKey of N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide?
The InChIKey is FPXYUGWTYKGANF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3/c1-9-5-6-10(2)13(7-9)11(3)16-12(4)15-8-14/h5-7,11H,1-4H3,(H,15,16)/t11-/m1/s1.
What are the key properties of N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide?
N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide has a molecular weight of 215.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide is sourced from PubChem (CID 125470883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).