N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide

C13H20N2 — CID 137427688

IUPACN'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide
SMILESCC#CC/N=C(\C)N(C)C1=CCCCC1
InChIInChI=1S/C13H20N2/c1-4-5-11-14-12(2)15(3)13-9-7-6-8-10-13/h9H,6-8,10-11H2,1-3H3/b14-12+
InChIKeyJOZSVTCAAAKVBY-WYMLVPIESA-N
MW204.32 g/mol
LogP2.82
Rot. Bonds2

About N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide

N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide (PubChem CID 137427688) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide.

Molecular Properties

Compound NameN'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide
PubChem CID137427688
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC NameN'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide
SMILESCC#CC/N=C(\C)N(C)C1=CCCCC1
InChIInChI=1S/C13H20N2/c1-4-5-11-14-12(2)15(3)13-9-7-6-8-10-13/h9H,6-8,10-11H2,1-3H3/b14-12+
InChIKeyJOZSVTCAAAKVBY-WYMLVPIESA-N
XLogP2.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide?
The IUPAC name of N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide (CID 137427688) is N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide.
What is the SMILES notation for N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide?
The canonical SMILES for N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide is CC#CC/N=C(\C)N(C)C1=CCCCC1.
What is the InChIKey of N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide?
The InChIKey is JOZSVTCAAAKVBY-WYMLVPIESA-N. The full InChI is InChI=1S/C13H20N2/c1-4-5-11-14-12(2)15(3)13-9-7-6-8-10-13/h9H,6-8,10-11H2,1-3H3/b14-12+.
What are the key properties of N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide?
N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide has a molecular weight of 204.32 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-2-ynyl-N-(cyclohexen-1-yl)-N-methylethanimidamide is sourced from PubChem (CID 137427688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).