N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

C27H45NO — CID 123438646

IUPACN-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H45NO/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h7,9,11,23-28H,5-6,8,10,12-19H2,1-4H3
InChIKeyCDDLXHZWYYLCEC-UHFFFAOYSA-N
MW399.66 g/mol
LogP6.84
Rot. Bonds12

About N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine (PubChem CID 123438646) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.

Molecular Properties

Compound NameN-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
PubChem CID123438646
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC NameN-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H45NO/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h7,9,11,23-28H,5-6,8,10,12-19H2,1-4H3
InChIKeyCDDLXHZWYYLCEC-UHFFFAOYSA-N
XLogP6.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 56.84
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)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 90676159
2-(2-adamantyloxy)ethyl-[(2E)-3,7-dimethylocta-2,6-dienyl]-dimethyl-ammonium
CID 90676158
N-[2-(2-adamantyloxy)ethyl]-3-methylbut-2-en-1-amine
CID 117951424
(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
2-(2-adamantyloxy)-N-[(E)-3,7-dimethyloct-2-enyl]acetamide
CID 117951514
3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123264581
N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 123544106

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The IUPAC name of N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine (CID 123438646) is N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.
What is the SMILES notation for N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The canonical SMILES for N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is CC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The InChIKey is CDDLXHZWYYLCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-12-28-13-14-29-27-25-16-23-15-24(18-25)19-26(27)17-23/h7,9,11,23-28H,5-6,8,10,12-19H2,1-4H3.
What are the key properties of N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine has a molecular weight of 399.66 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is sourced from PubChem (CID 123438646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).