ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide

C13H24N2 — CID 177140868

IUPACethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
SMILESCC.CCC1=C(C)CC(N(C)C#N)CC1
InChIInChI=1S/C11H18N2.C2H6/c1-4-10-5-6-11(7-9(10)2)13(3)8-12;1-2/h11H,4-7H2,1-3H3;1-2H3
InChIKeyZYQGXUIKOHPATJ-UHFFFAOYSA-N
MW208.35 g/mol
LogP3.70
Rot. Bonds2

About ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide

ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide (PubChem CID 177140868) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide.

Molecular Properties

Compound Nameethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
PubChem CID177140868
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Nameethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
SMILESCC.CCC1=C(C)CC(N(C)C#N)CC1
InChIInChI=1S/C11H18N2.C2H6/c1-4-10-5-6-11(7-9(10)2)13(3)8-12;1-2/h11H,4-7H2,1-3H3;1-2H3
InChIKeyZYQGXUIKOHPATJ-UHFFFAOYSA-N
XLogP3.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-butyl-N,N-dimethylcyclohex-3-en-1-amine
CID 91423803
N,N-dimethyl-1-(2-methylcyclopropen-1-yl)propan-2-amine
CID 123327022
4-Isocyano-1,2-dimethylcyclohexene
CID 123764505
N,N,5,6-tetramethylhept-5-en-2-amine
CID 166960910
N,N-dimethyl-4-propan-2-ylidenecyclohexan-1-amine
CID 169928875
(1R)-4-ethyl-N,N-dimethylcyclohex-3-en-1-amine
CID 172373253
(E,2R)-4-ethyl-N,N,5-trimethylhept-4-en-2-amine
CID 173738470
2-[(3,4-Dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane
CID 177140895
(4-Ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
CID 177140869
2-[(3,4-Dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile
CID 177140896

Frequently Asked Questions

What is the IUPAC name of ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The IUPAC name of ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide (CID 177140868) is ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide.
What is the SMILES notation for ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The canonical SMILES for ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide is CC.CCC1=C(C)CC(N(C)C#N)CC1.
What is the InChIKey of ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The InChIKey is ZYQGXUIKOHPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.C2H6/c1-4-10-5-6-11(7-9(10)2)13(3)8-12;1-2/h11H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide has a molecular weight of 208.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide is sourced from PubChem (CID 177140868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).