N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine

C16H27NO — CID 174031613

IUPACN-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine
SMILESCCN(C)CCC1=C(OC)C/C(C)=C\C(C)C=C1
InChIInChI=1S/C16H27NO/c1-6-17(4)10-9-15-8-7-13(2)11-14(3)12-16(15)18-5/h7-8,11,13H,6,9-10,12H2,1-5H3/b8-7?,14-11-,16-15?
InChIKeyYRUKHLUDJQQNAX-PHHDOZBOSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds5

About N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine

N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine (PubChem CID 174031613) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine
PubChem CID174031613
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine
SMILESCCN(C)CCC1=C(OC)C/C(C)=C\C(C)C=C1
InChIInChI=1S/C16H27NO/c1-6-17(4)10-9-15-8-7-13(2)11-14(3)12-16(15)18-5/h7-8,11,13H,6,9-10,12H2,1-5H3/b8-7?,14-11-,16-15?
InChIKeyYRUKHLUDJQQNAX-PHHDOZBOSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine?
The IUPAC name of N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine (CID 174031613) is N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine?
The canonical SMILES for N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine is CCN(C)CCC1=C(OC)C/C(C)=C\C(C)C=C1.
What is the InChIKey of N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine?
The InChIKey is YRUKHLUDJQQNAX-PHHDOZBOSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-17(4)10-9-15-8-7-13(2)11-14(3)12-16(15)18-5/h7-8,11,13H,6,9-10,12H2,1-5H3/b8-7?,14-11-,16-15?.
What are the key properties of N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine?
N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine has a molecular weight of 249.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4E)-2-methoxy-4,6-dimethylcycloocta-1,4,7-trien-1-yl]-N-methylethanamine is sourced from PubChem (CID 174031613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).