7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine

C21H37NO — CID 123803411

IUPAC7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC=CCNCCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H37NO/c1-17(2)10-8-6-7-9-13-22-14-15-23-19-16-18-11-12-21(19,5)20(18,3)4/h7,9-10,18-19,22H,6,8,11-16H2,1-5H3
InChIKeyZMRMXYPVQRSRMK-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.11
Rot. Bonds9

About 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine

7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine (PubChem CID 123803411) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine
PubChem CID123803411
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCCC=CCNCCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C21H37NO/c1-17(2)10-8-6-7-9-13-22-14-15-23-19-16-18-11-12-21(19,5)20(18,3)4/h7,9-10,18-19,22H,6,8,11-16H2,1-5H3
InChIKeyZMRMXYPVQRSRMK-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
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 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine?
The IUPAC name of 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine (CID 123803411) is 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine.
What is the SMILES notation for 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine?
The canonical SMILES for 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine is CC(C)=CCCC=CCNCCOC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine?
The InChIKey is ZMRMXYPVQRSRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-17(2)10-8-6-7-9-13-22-14-15-23-19-16-18-11-12-21(19,5)20(18,3)4/h7,9-10,18-19,22H,6,8,11-16H2,1-5H3.
What are the key properties of 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine?
7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine has a molecular weight of 319.53 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 7-methyl-N-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 123803411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).