[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane

C22H41N — CID 143402228

IUPAC[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane
SMILESCC.[H]/N=C/[C@]1(C)CCCC(C)(C)C1CCC1CC(C)CC=C1C
InChIInChI=1S/C20H35N.C2H6/c1-15-7-8-16(2)17(13-15)9-10-18-19(3,4)11-6-12-20(18,5)14-21;1-2/h8,14-15,17-18,21H,6-7,9-13H2,1-5H3;1-2H3/b21-14+;/t15?,17?,18?,20-;/m0./s1
InChIKeyPFXHYUBADQWAOT-DRFYHCIQSA-N
MW319.58 g/mol
LogP7.27
Rot. Bonds4

About [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane

[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane (PubChem CID 143402228) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane.

Molecular Properties

Compound Name[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane
PubChem CID143402228
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane
SMILESCC.[H]/N=C/[C@]1(C)CCCC(C)(C)C1CCC1CC(C)CC=C1C
InChIInChI=1S/C20H35N.C2H6/c1-15-7-8-16(2)17(13-15)9-10-18-19(3,4)11-6-12-20(18,5)14-21;1-2/h8,14-15,17-18,21H,6-7,9-13H2,1-5H3;1-2H3/b21-14+;/t15?,17?,18?,20-;/m0./s1
InChIKeyPFXHYUBADQWAOT-DRFYHCIQSA-N
XLogP7.27
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane?
The IUPAC name of [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane (CID 143402228) is [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane.
What is the SMILES notation for [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane?
The canonical SMILES for [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane is CC.[H]/N=C/[C@]1(C)CCCC(C)(C)C1CCC1CC(C)CC=C1C.
What is the InChIKey of [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane?
The InChIKey is PFXHYUBADQWAOT-DRFYHCIQSA-N. The full InChI is InChI=1S/C20H35N.C2H6/c1-15-7-8-16(2)17(13-15)9-10-18-19(3,4)11-6-12-20(18,5)14-21;1-2/h8,14-15,17-18,21H,6-7,9-13H2,1-5H3;1-2H3/b21-14+;/t15?,17?,18?,20-;/m0./s1.
What are the key properties of [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane?
[(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane has a molecular weight of 319.58 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-(2,5-dimethylcyclohex-2-en-1-yl)ethyl]-1,3,3-trimethylcyclohexyl]methanimine;ethane is sourced from PubChem (CID 143402228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).