[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine

C17H23NO — CID 143161653

IUPAC[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine
SMILESC=C/C=C\C(C1=CC=C(CN)CC=C1)=C(/C)OCC
InChIInChI=1S/C17H23NO/c1-4-6-10-17(14(3)19-5-2)16-9-7-8-15(13-18)11-12-16/h4,6-7,9-12H,1,5,8,13,18H2,2-3H3/b10-6-,17-14-
InChIKeyZONZVKYKTJYAKU-MDMJWOLCSA-N
MW257.38 g/mol
LogP3.81
Rot. Bonds6

About [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine

[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine (PubChem CID 143161653) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine.

Molecular Properties

Compound Name[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine
PubChem CID143161653
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine
SMILESC=C/C=C\C(C1=CC=C(CN)CC=C1)=C(/C)OCC
InChIInChI=1S/C17H23NO/c1-4-6-10-17(14(3)19-5-2)16-9-7-8-15(13-18)11-12-16/h4,6-7,9-12H,1,5,8,13,18H2,2-3H3/b10-6-,17-14-
InChIKeyZONZVKYKTJYAKU-MDMJWOLCSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[(3Z,5Z)-3-[(E)-2-fluoroethenyl]hepta-3,5-dienoxy]-2-methylhexa-2,4-dien-1-amine
CID 144161716
2-(Oxepin-4-yl)ethanamine
CID 21621507
(2E,4Z,6E)-7-[(3Z)-hexa-3,5-dienoxy]-5-methyl-2-propylidenenona-4,6,8-trien-1-amine
CID 89151483
8-Methoxy-2-prop-1-enylocta-2,3,7-trien-1-amine
CID 123211860
5-Methoxy-2-methylhepta-2,4-dien-1-amine
CID 123747558
(4-Methoxycyclohepta-1,3,6-trien-1-yl)methanamine
CID 143367781
ethane;(2E,4Z)-5-methoxy-4-methylhexa-2,4-dien-1-amine;propane
CID 143386964
(6-Methoxycyclohepta-1,3,5-trien-1-yl)methanamine
CID 143609501
ethane;(4E,6E)-N-fluoro-7-methoxy-6-(2-methylprop-1-enyl)nona-4,6-dien-1-amine
CID 143806676
(3Z,5E)-6-ethoxy-3-[(E)-2-methoxyprop-1-enyl]hepta-3,5-dien-1-amine
CID 144020851
(Z)-[(6Z)-6-[3-[(E)-but-2-en-2-yl]oxybutylidene]cyclohexa-2,4-dien-1-ylidene]methanamine;(3E)-hexa-1,3-diene
CID 144177911
(2E,4E)-2-ethyl-5-methoxyhexa-2,4-dien-1-amine
CID 144268974

Frequently Asked Questions

What is the IUPAC name of [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine?
The IUPAC name of [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine (CID 143161653) is [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine.
What is the SMILES notation for [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine?
The canonical SMILES for [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine is C=C/C=C\C(C1=CC=C(CN)CC=C1)=C(/C)OCC.
What is the InChIKey of [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine?
The InChIKey is ZONZVKYKTJYAKU-MDMJWOLCSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-6-10-17(14(3)19-5-2)16-9-7-8-15(13-18)11-12-16/h4,6-7,9-12H,1,5,8,13,18H2,2-3H3/b10-6-,17-14-.
What are the key properties of [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine?
[4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine has a molecular weight of 257.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2Z,4Z)-2-ethoxyhepta-2,4,6-trien-3-yl]cyclohepta-1,3,5-trien-1-yl]methanamine is sourced from PubChem (CID 143161653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).