N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide

C12H14ClN3 — CID 142827740

IUPACN'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
SMILESC/C(=N\C(C)c1ccc(Cl)cc1C)NC#N
InChIInChI=1S/C12H14ClN3/c1-8-6-11(13)4-5-12(8)9(2)16-10(3)15-7-14/h4-6,9H,1-3H3,(H,15,16)
InChIKeyBSRHOCFWJUJNHY-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.20
Rot. Bonds2

About N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide

N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide (PubChem CID 142827740) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
PubChem CID142827740
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC NameN'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
SMILESC/C(=N\C(C)c1ccc(Cl)cc1C)NC#N
InChIInChI=1S/C12H14ClN3/c1-8-6-11(13)4-5-12(8)9(2)16-10(3)15-7-14/h4-6,9H,1-3H3,(H,15,16)
InChIKeyBSRHOCFWJUJNHY-UHFFFAOYSA-N
XLogP3.20
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.20
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-cyano-N'-[(1R)-1-(2,5-dimethylphenyl)ethyl]ethanimidamide
CID 125470883
N-cyano-N'-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]ethanimidamide
CID 129362237
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
4-chloro-2-methyl-1-(3-methylbutan-2-yl)benzene
CID 123297627
4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146743
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
1-amino-2-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 64869015
2-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 110884485
N-[cyano-(2,4-dichlorophenyl)methyl]acetamide
CID 83543201

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide (CID 142827740) is N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide is C/C(=N\C(C)c1ccc(Cl)cc1C)NC#N.
What is the InChIKey of N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide?
The InChIKey is BSRHOCFWJUJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-6-11(13)4-5-12(8)9(2)16-10(3)15-7-14/h4-6,9H,1-3H3,(H,15,16).
What are the key properties of N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide?
N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide has a molecular weight of 235.72 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide is sourced from PubChem (CID 142827740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).