(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine

C11H17NO — CID 129076895

IUPAC(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine
SMILESC=CCOC/C(C=C)=C/C(N)=C\C
InChIInChI=1S/C11H17NO/c1-4-7-13-9-10(5-2)8-11(12)6-3/h4-6,8H,1-2,7,9,12H2,3H3/b10-8+,11-6+
InChIKeyLTGXJUKWKQJCQK-UGHCYFJLSA-N
MW179.26 g/mol
LogP2.16
Rot. Bonds6

About (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine

(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine (PubChem CID 129076895) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine
PubChem CID129076895
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine
SMILESC=CCOC/C(C=C)=C/C(N)=C\C
InChIInChI=1S/C11H17NO/c1-4-7-13-9-10(5-2)8-11(12)6-3/h4-6,8H,1-2,7,9,12H2,3H3/b10-8+,11-6+
InChIKeyLTGXJUKWKQJCQK-UGHCYFJLSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine (CID 129076895) is (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine is C=CCOC/C(C=C)=C/C(N)=C\C.
What is the InChIKey of (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine?
The InChIKey is LTGXJUKWKQJCQK-UGHCYFJLSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-7-13-9-10(5-2)8-11(12)6-3/h4-6,8H,1-2,7,9,12H2,3H3/b10-8+,11-6+.
What are the key properties of (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine?
(2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine has a molecular weight of 179.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(prop-2-enoxymethyl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 129076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).