3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine

C23H39NO — CID 123264581

IUPAC3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCOC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H39NO/c1-17(2)6-5-7-18(3)8-9-24-10-11-25-23(4)21-13-19-12-20(15-21)16-22(23)14-19/h6,8,19-22,24H,5,7,9-16H2,1-4H3
InChIKeyGBDQQIHYMSQBAO-UHFFFAOYSA-N
MW345.57 g/mol
LogP5.50
Rot. Bonds9

About 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine

3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine (PubChem CID 123264581) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
PubChem CID123264581
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCOC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H39NO/c1-17(2)6-5-7-18(3)8-9-24-10-11-25-23(4)21-13-19-12-20(15-21)16-22(23)14-19/h6,8,19-22,24H,5,7,9-16H2,1-4H3
InChIKeyGBDQQIHYMSQBAO-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 90655951
2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethylazanium iodide
CID 90676157
(2E)-N-[3-(2-adamantyloxy)propyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 90676156
2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-ammonium
CID 90676158
(2E)-N-[3-(2-methoxy-2-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 117951407
N-[2-(2-adamantyloxy)ethyl]-3-methylbut-2-en-1-amine
CID 117951424
(2E)-N-[2-(2-methoxy-2-adamantyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 117951431
(2E)-3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 117951435
(2E)-3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 117951436
(2E,6E)-N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 117951442
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2-methyl-2-adamantyl)oxy]acetamide
CID 117951502
N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 123438646

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The IUPAC name of 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine (CID 123264581) is 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine.
What is the SMILES notation for 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The canonical SMILES for 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine is CC(C)=CCCC(C)=CCNCCOC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The InChIKey is GBDQQIHYMSQBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-17(2)6-5-7-18(3)8-9-24-10-11-25-23(4)21-13-19-12-20(15-21)16-22(23)14-19/h6,8,19-22,24H,5,7,9-16H2,1-4H3.
What are the key properties of 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine has a molecular weight of 345.57 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 123264581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).