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

C25H43NO — CID 123728504

IUPAC3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCOC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H43NO/c1-18(2)7-6-8-20(5)9-10-26-11-12-27-25(19(3)4)23-14-21-13-22(16-23)17-24(25)15-21/h7,9,19,21-24,26H,6,8,10-17H2,1-5H3
InChIKeyAYIFYKUBNIXXRZ-UHFFFAOYSA-N
MW373.63 g/mol
LogP6.14
Rot. Bonds10

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

3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine (PubChem CID 123728504) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
PubChem CID123728504
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Name3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC(C)=CCNCCOC1(C(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H43NO/c1-18(2)7-6-8-20(5)9-10-26-11-12-27-25(19(3)4)23-14-21-13-22(16-23)17-24(25)15-21/h7,9,19,21-24,26H,6,8,10-17H2,1-5H3
InChIKeyAYIFYKUBNIXXRZ-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 56.14
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'}

Analyze 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine with MolForge

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Launch Full Analysis

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
3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123264581

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The IUPAC name of 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine (CID 123728504) is 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine.
What is the SMILES notation for 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The canonical SMILES for 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine is CC(C)=CCCC(C)=CCNCCOC1(C(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
The InChIKey is AYIFYKUBNIXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO/c1-18(2)7-6-8-20(5)9-10-26-11-12-27-25(19(3)4)23-14-21-13-22(16-23)17-24(25)15-21/h7,9,19,21-24,26H,6,8,10-17H2,1-5H3.
What are the key properties of 3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine?
3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine has a molecular weight of 373.63 g/mol, XLogP of 6.14, 10 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-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 123728504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).