(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine

C22H39NO — CID 102358162

IUPAC(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C22H39NO/c1-17(2)8-7-9-18(3)11-13-23-14-15-24-20-16-19-10-12-22(20,6)21(19,4)5/h8,11,19-20,23H,7,9-10,12-16H2,1-6H3/b18-11+/t19-,20-,22-/m1/s1
InChIKeyXJZQWBNCSAHKPP-IGMSSFCZSA-N
MW333.56 g/mol
LogP5.50
Rot. Bonds9

About (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine

(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine (PubChem CID 102358162) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine
PubChem CID102358162
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C22H39NO/c1-17(2)8-7-9-18(3)11-13-23-14-15-24-20-16-19-10-12-22(20,6)21(19,4)5/h8,11,19-20,23H,7,9-10,12-16H2,1-6H3/b18-11+/t19-,20-,22-/m1/s1
InChIKeyXJZQWBNCSAHKPP-IGMSSFCZSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
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'}

Analyze (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine?
The IUPAC name of (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine (CID 102358162) is (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine.
What is the SMILES notation for (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine?
The canonical SMILES for (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine?
The InChIKey is XJZQWBNCSAHKPP-IGMSSFCZSA-N. The full InChI is InChI=1S/C22H39NO/c1-17(2)8-7-9-18(3)11-13-23-14-15-24-20-16-19-10-12-22(20,6)21(19,4)5/h8,11,19-20,23H,7,9-10,12-16H2,1-6H3/b18-11+/t19-,20-,22-/m1/s1.
What are the key properties of (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine?
(2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine has a molecular weight of 333.56 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 (2E)-3,7-dimethyl-N-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 102358162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).