1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane

C21H41N — CID 142068061

IUPAC1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane
SMILESC.CC.CC1=CC[C@@H](CN(C)CC2C/C=C\CCCC2)CC1
InChIInChI=1S/C18H31N.C2H6.CH4/c1-16-10-12-18(13-11-16)15-19(2)14-17-8-6-4-3-5-7-9-17;1-2;/h4,6,10,17-18H,3,5,7-9,11-15H2,1-2H3;1-2H3;1H4/b6-4-;;/t17?,18-;;/m1../s1
InChIKeyVOZJAJXQVQWKRY-RLHRFUQJSA-N
MW307.57 g/mol
LogP6.46
Rot. Bonds4

About 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane

1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane (PubChem CID 142068061) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane.

Molecular Properties

Compound Name1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane
PubChem CID142068061
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC Name1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane
SMILESC.CC.CC1=CC[C@@H](CN(C)CC2C/C=C\CCCC2)CC1
InChIInChI=1S/C18H31N.C2H6.CH4/c1-16-10-12-18(13-11-16)15-19(2)14-17-8-6-4-3-5-7-9-17;1-2;/h4,6,10,17-18H,3,5,7-9,11-15H2,1-2H3;1-2H3;1H4/b6-4-;;/t17?,18-;;/m1../s1
InChIKeyVOZJAJXQVQWKRY-RLHRFUQJSA-N
XLogP6.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane with MolForge

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Related Compounds

1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methyl]cyclohexene
CID 23031272
2-[[cyclohex-3-en-1-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 115883971
1-methyl-4-propylcyclohexene
CID 102055246
ethane;methane;N-methyl-N-[(3-methylcyclopent-3-en-1-yl)methyl]-2-(1-methylpiperidin-3-yl)ethanamine
CID 142067707
(4-methylcyclohex-3-en-1-yl)methanol
CID 564672
1-cyclohex-3-en-1-yl-N,N-dimethylmethanamine;ethane
CID 177009709
1-(cyclohexen-1-yl)-4-[(4-methylcyclohex-3-en-1-yl)methyl]piperazine
CID 70191231
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-methylamino]ethyl]pyrrolidin-2-one
CID 97159365
2-[(4-methylcyclohex-3-en-1-yl)methyl]oxolane
CID 12563988
1-[(1S)-cyclohex-3-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 124568392
1-[(1S)-cyclohex-3-en-1-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129397890
CID 59269448
CID 59269448

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane?
The IUPAC name of 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane (CID 142068061) is 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane.
What is the SMILES notation for 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane?
The canonical SMILES for 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane is C.CC.CC1=CC[C@@H](CN(C)CC2C/C=C\CCCC2)CC1.
What is the InChIKey of 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane?
The InChIKey is VOZJAJXQVQWKRY-RLHRFUQJSA-N. The full InChI is InChI=1S/C18H31N.C2H6.CH4/c1-16-10-12-18(13-11-16)15-19(2)14-17-8-6-4-3-5-7-9-17;1-2;/h4,6,10,17-18H,3,5,7-9,11-15H2,1-2H3;1-2H3;1H4/b6-4-;;/t17?,18-;;/m1../s1.
What are the key properties of 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane?
1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane has a molecular weight of 307.57 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-cyclooct-3-en-1-yl]-N-methyl-N-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]methanamine;ethane;methane is sourced from PubChem (CID 142068061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).