N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

C28H49NO — CID 123544106

IUPACN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C(C)CC2CC(C)CC1C2
InChIInChI=1S/C28H49NO/c1-21(2)9-7-10-22(3)11-8-12-23(4)13-14-29-15-16-30-28-25(6)19-26-17-24(5)18-27(28)20-26/h9,11,13,24-29H,7-8,10,12,14-20H2,1-6H3
InChIKeyBWDGQYZAWJLMQO-UHFFFAOYSA-N
MW415.71 g/mol
LogP7.47
Rot. Bonds12

About N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine

N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine (PubChem CID 123544106) has the molecular formula C28H49NO and a molecular weight of 415.71 g/mol. Its IUPAC name is N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.

Molecular Properties

Compound NameN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
PubChem CID123544106
Molecular FormulaC28H49NO
Molecular Weight415.71 g/mol
Exact Mass415.38
IUPAC NameN-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
SMILESCC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C(C)CC2CC(C)CC1C2
InChIInChI=1S/C28H49NO/c1-21(2)9-7-10-22(3)11-8-12-23(4)13-14-29-15-16-30-28-25(6)19-26-17-24(5)18-27(28)20-26/h9,11,13,24-29H,7-8,10,12,14-20H2,1-6H3
InChIKeyBWDGQYZAWJLMQO-UHFFFAOYSA-N
XLogP7.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 57.47
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
(2E)-N-[3-(2-adamantyloxy)propyl]-3,7-dimethyl-octa-2,6-dien-1-amine
CID 90676156
(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
3-[(7-ethyl-2-bicyclo[3.3.1]non-6-enyl)oxy]-N-methylpropan-1-amine
CID 122498937
3,7-dimethyl-N-[2-[(2-methyl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123264581
N-[2-(2-adamantyloxy)ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine
CID 123438646
3,7-dimethyl-N-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl]octa-2,6-dien-1-amine
CID 123728504
N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123797468
N-[3-(2-adamantyloxy)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123908755
(2E)-N-[3-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 144804929

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The IUPAC name of 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) is N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine.
What is the SMILES notation for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The canonical SMILES for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is CC(C)=CCCC(C)=CCCC(C)=CCNCCOC1C(C)CC2CC(C)CC1C2.
What is the InChIKey of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
The InChIKey is BWDGQYZAWJLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO/c1-21(2)9-7-10-22(3)11-8-12-23(4)13-14-29-15-16-30-28-25(6)19-26-17-24(5)18-27(28)20-26/h9,11,13,24-29H,7-8,10,12,14-20H2,1-6H3.
What are the key properties of N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine?
N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine has a molecular weight of 415.71 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-amine is sourced from PubChem (CID 123544106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).