(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine

C9H15NO2 — CID 138710975

IUPAC(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine
SMILESCO/C=C/C(N)=C\C=C(/C)OC
InChIInChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-7H,10H2,1-3H3/b7-6+,8-4+,9-5+
InChIKeyLQPWTMODNLQNOV-BXKLSQPPSA-N
MW169.22 g/mol
LogP1.54
Rot. Bonds4

About (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine

(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine (PubChem CID 138710975) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine
PubChem CID138710975
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine
SMILESCO/C=C/C(N)=C\C=C(/C)OC
InChIInChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-7H,10H2,1-3H3/b7-6+,8-4+,9-5+
InChIKeyLQPWTMODNLQNOV-BXKLSQPPSA-N
XLogP1.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Oxepin-4-amine
CID 85985738
(1E,3E,5Z)-1-methoxyhepta-1,3,5-trien-3-amine
CID 88590096
(3E,5E)-6-methoxyhepta-1,3,5-trien-3-amine
CID 88997185
(3E,5E)-5-methoxyhepta-1,3,5-trien-3-amine
CID 118085791
(2E,4E)-5-methoxyhexa-2,4-dien-2-amine
CID 130240317
(Z)-1-[(Z)-but-2-en-2-yl]oxyprop-1-en-2-amine
CID 138645319
(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine
CID 138711316
(6E,8E,10E)-11-methyl-1,5-dioxacycloundeca-6,8,10-trien-8-amine
CID 138711486
(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-amine
CID 139425595
(1Z,3Z)-1-methoxy-4-methylhexa-1,3,5-trien-2-amine
CID 141786537
(1E,3Z,5E)-1-methoxyhepta-1,3,5-triene-1,4-diamine
CID 141833872
ethane;(2Z,4Z)-2-methoxyhexa-2,4-dien-3-amine
CID 141984523

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine?
The IUPAC name of (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine (CID 138710975) is (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine?
The canonical SMILES for (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine is CO/C=C/C(N)=C\C=C(/C)OC.
What is the InChIKey of (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine?
The InChIKey is LQPWTMODNLQNOV-BXKLSQPPSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-7H,10H2,1-3H3/b7-6+,8-4+,9-5+.
What are the key properties of (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine?
(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine has a molecular weight of 169.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 138710975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).