N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine

C17H27NO2 — CID 138518898

IUPACN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine
SMILESC=CC/C=C\OCCN(CC)CC1=CCC(OC)C=C1
InChIInChI=1S/C17H27NO2/c1-4-6-7-13-20-14-12-18(5-2)15-16-8-10-17(19-3)11-9-16/h4,7-10,13,17H,1,5-6,11-12,14-15H2,2-3H3/b13-7-
InChIKeyTYDSNIZERNAPPY-QPEQYQDCSA-N
MW277.41 g/mol
LogP3.32
Rot. Bonds10

About N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine

N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine (PubChem CID 138518898) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine
PubChem CID138518898
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine
SMILESC=CC/C=C\OCCN(CC)CC1=CCC(OC)C=C1
InChIInChI=1S/C17H27NO2/c1-4-6-7-13-20-14-12-18(5-2)15-16-8-10-17(19-3)11-9-16/h4,7-10,13,17H,1,5-6,11-12,14-15H2,2-3H3/b13-7-
InChIKeyTYDSNIZERNAPPY-QPEQYQDCSA-N
XLogP3.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine?
The IUPAC name of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine (CID 138518898) is N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine.
What is the SMILES notation for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine?
The canonical SMILES for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine is C=CC/C=C\OCCN(CC)CC1=CCC(OC)C=C1.
What is the InChIKey of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine?
The InChIKey is TYDSNIZERNAPPY-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-6-7-13-20-14-12-18(5-2)15-16-8-10-17(19-3)11-9-16/h4,7-10,13,17H,1,5-6,11-12,14-15H2,2-3H3/b13-7-.
What are the key properties of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine?
N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine is sourced from PubChem (CID 138518898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).