(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine

C22H37NO — CID 90655951

IUPAC(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
InChIKeyWQFPRNRSNLQWLT-REZTVBANSA-N
MW331.54 g/mol
LogP5.11
Rot. Bonds9

About (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine

(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine (PubChem CID 90655951) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
PubChem CID90655951
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+
InChIKeyWQFPRNRSNLQWLT-REZTVBANSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The IUPAC name of (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine (CID 90655951) is (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine.
What is the SMILES notation for (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The canonical SMILES for (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
The InChIKey is WQFPRNRSNLQWLT-REZTVBANSA-N. The full InChI is InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+.
What are the key properties of (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine?
(2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine has a molecular weight of 331.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(2-adamantyloxy)ethyl]-3,7-dimethylocta-2,6-dien-1-amine is sourced from PubChem (CID 90655951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).