N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide

C14H17N3 — CID 143539235

IUPACN'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/CCc1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C14H17N3/c1-14(2,10-15)13-6-4-5-12(9-13)7-8-17-11-16-3/h4-6,9,11H,3,7-8H2,1-2H3/b17-11+
InChIKeyHCNAYKGHXFPJTJ-GZTJUZNOSA-N
MW227.31 g/mol
LogP2.76
Rot. Bonds5

About N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide

N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide (PubChem CID 143539235) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
PubChem CID143539235
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC NameN'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide
SMILESC=N/C=N/CCc1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C14H17N3/c1-14(2,10-15)13-6-4-5-12(9-13)7-8-17-11-16-3/h4-6,9,11H,3,7-8H2,1-2H3/b17-11+
InChIKeyHCNAYKGHXFPJTJ-GZTJUZNOSA-N
XLogP2.76
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
N'-[3,3-bis(sulfanyl)butyl]-N-methylidenemethanimidamide
CID 166768309
2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate
CID 126633725
2-[3-(2-fluoroethylsulfanyl)phenyl]-2-methylpropanenitrile
CID 84789229
ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
CID 142828062
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide
CID 143539232
[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
CID 142760062
2-methyl-2-[3-(2-trimethylsilylethynyl)phenyl]propanenitrile
CID 67187299
2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
CID 175934226
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
CID 143539231

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide?
The IUPAC name of N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide (CID 143539235) is N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide is C=N/C=N/CCc1cccc(C(C)(C)C#N)c1.
What is the InChIKey of N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide?
The InChIKey is HCNAYKGHXFPJTJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H17N3/c1-14(2,10-15)13-6-4-5-12(9-13)7-8-17-11-16-3/h4-6,9,11H,3,7-8H2,1-2H3/b17-11+.
What are the key properties of N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide?
N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide has a molecular weight of 227.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(2-cyanopropan-2-yl)phenyl]ethyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 143539235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).