2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine

C19H29NO3 — CID 130373291

IUPAC2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine
SMILESNCCOC1=CC(OCCCCOCC2=CCCC=C2)=CCC1
InChIInChI=1S/C19H29NO3/c20-11-14-23-19-10-6-9-18(15-19)22-13-5-4-12-21-16-17-7-2-1-3-8-17/h2,7-9,15H,1,3-6,10-14,16,20H2
InChIKeyOYSGZXYSDJFMOV-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.61
Rot. Bonds11

About 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine

2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine (PubChem CID 130373291) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine.

Molecular Properties

Compound Name2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine
PubChem CID130373291
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine
SMILESNCCOC1=CC(OCCCCOCC2=CCCC=C2)=CCC1
InChIInChI=1S/C19H29NO3/c20-11-14-23-19-10-6-9-18(15-19)22-13-5-4-12-21-16-17-7-2-1-3-8-17/h2,7-9,15H,1,3-6,10-14,16,20H2
InChIKeyOYSGZXYSDJFMOV-UHFFFAOYSA-N
XLogP3.61
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanamine
CID 67233341
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
2-[5-(3-Methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
CID 130373235
2-[(3E,5Z)-2-(4-methoxybutoxy)nona-3,5,8-trien-4-yl]oxyethanamine
CID 130373299
ethane;2-[(2E,4Z)-5-ethenylocta-2,4-dien-3-yl]oxyethanamine
CID 142389497
ethane;2-[(2E,4E,6E)-5-ethenylocta-2,4,6-trien-3-yl]oxyethanamine
CID 142390039
2-[3-(2-Aminoethoxy)cyclohexa-1,3-dien-1-yl]oxyethanamine
CID 142994212
2-(2,5-Dimethylcyclohepta-1,4,6-trien-1-yl)oxyethanamine
CID 143509550
(1,10-dimethoxy-4aH-benzo[c]chromen-6-yl)methanamine
CID 153747950
3-(4aH-benzo[c]chromen-6-yl)propan-1-amine
CID 153792434
(2Z,3E,5Z)-4-(cyclohexa-1,5-dien-1-ylmethoxy)-2-propylidenehepta-3,5-dien-1-amine
CID 156818680
(3-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)methanamine
CID 46835338

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine?
The IUPAC name of 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine (CID 130373291) is 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine.
What is the SMILES notation for 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine?
The canonical SMILES for 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine is NCCOC1=CC(OCCCCOCC2=CCCC=C2)=CCC1.
What is the InChIKey of 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine?
The InChIKey is OYSGZXYSDJFMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c20-11-14-23-19-10-6-9-18(15-19)22-13-5-4-12-21-16-17-7-2-1-3-8-17/h2,7-9,15H,1,3-6,10-14,16,20H2.
What are the key properties of 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine?
2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine has a molecular weight of 319.45 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyclohexa-1,5-dien-1-ylmethoxy)butoxy]cyclohexa-1,3-dien-1-yl]oxyethanamine is sourced from PubChem (CID 130373291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).