N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide

C10H10ClN3 — CID 20803122

IUPACN'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Cl)cc1)NC#N
InChIInChI=1S/C10H10ClN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14)
InChIKeyVMBUUMIBUPXNQD-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.33
Rot. Bonds2

About N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide

N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide (PubChem CID 20803122) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
PubChem CID20803122
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Cl)cc1)NC#N
InChIInChI=1S/C10H10ClN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14)
InChIKeyVMBUUMIBUPXNQD-UHFFFAOYSA-N
XLogP2.33
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.33
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'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088896
N-cyano-N'-[2-[1-(cyanoamino)ethylideneamino]ethyl]ethanimidamide
CID 110191303
N'-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-N-cyanoethanimidamide
CID 129362965
N'-[1-(4-chloro-2-methylphenyl)ethyl]-N-cyanoethanimidamide
CID 142827740
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
N-propan-2-yl-N'-[[4-[[1-(propan-2-ylamino)ethylideneamino]methyl]phenyl]methyl]ethanimidamide
CID 162108259
N'-[(4-chlorophenyl)methyl]-2-methylpropanimidamide
CID 63174015
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
2-ethoxyethyl 3-[(4-chlorophenyl)methylimino]-2-cyanobutanoate
CID 54085459
2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine
CID 141141816
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide (CID 20803122) is N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide is C/C(=N\Cc1ccc(Cl)cc1)NC#N.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide?
The InChIKey is VMBUUMIBUPXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide?
N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide has a molecular weight of 207.66 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide is sourced from PubChem (CID 20803122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).