(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine

C18H35NO — CID 170265231

IUPAC(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine
SMILESCCCN(CCC(C)C)C/C(C)=C(\CC)CC=COC
InChIInChI=1S/C18H35NO/c1-7-12-19(13-11-16(3)4)15-17(5)18(8-2)10-9-14-20-6/h9,14,16H,7-8,10-13,15H2,1-6H3/b14-9?,18-17+
InChIKeyULZUPWAEDXJJLG-AFWRXDQLSA-N
MW281.48 g/mol
LogP5.02
Rot. Bonds11

About (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine

(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine (PubChem CID 170265231) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine.

Molecular Properties

Compound Name(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine
PubChem CID170265231
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine
SMILESCCCN(CCC(C)C)C/C(C)=C(\CC)CC=COC
InChIInChI=1S/C18H35NO/c1-7-12-19(13-11-16(3)4)15-17(5)18(8-2)10-9-14-20-6/h9,14,16H,7-8,10-13,15H2,1-6H3/b14-9?,18-17+
InChIKeyULZUPWAEDXJJLG-AFWRXDQLSA-N
XLogP5.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3Z,5E)-6-[(1E,3Z)-hexa-1,3,5-trienoxy]-2-methylidenehexa-3,5-dienyl]-4-[(3E,5E,7E,9Z,11E)-11-methyltrideca-1,3,5,7,9,11-hexaen-3-yl]piperidine
CID 122651438
(2E,4Z)-N-[(E)-3-cyclohexylprop-2-enyl]-N-methyl-3-methylidene-2-(propoxymethylidene)hepta-4,6-dien-1-amine
CID 139539943
5-[(3E,5Z)-6,7-dimethyl-4-prop-1-en-2-ylnona-1,3,5-trien-2-yl]-4-methoxy-1-methyl-3,6-dihydro-2H-pyridine
CID 172616944

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine?
The IUPAC name of (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine (CID 170265231) is (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine.
What is the SMILES notation for (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine?
The canonical SMILES for (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine is CCCN(CCC(C)C)C/C(C)=C(\CC)CC=COC.
What is the InChIKey of (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine?
The InChIKey is ULZUPWAEDXJJLG-AFWRXDQLSA-N. The full InChI is InChI=1S/C18H35NO/c1-7-12-19(13-11-16(3)4)15-17(5)18(8-2)10-9-14-20-6/h9,14,16H,7-8,10-13,15H2,1-6H3/b14-9?,18-17+.
What are the key properties of (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine?
(2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine has a molecular weight of 281.48 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-6-methoxy-2-methyl-N-(3-methylbutyl)-N-propylhexa-2,5-dien-1-amine is sourced from PubChem (CID 170265231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).