2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine

C12H19NO — CID 170007133

IUPAC2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine
SMILESC=C/C(C)=C\C=C(/C)OCC(=C)CN
InChIInChI=1S/C12H19NO/c1-5-10(2)6-7-12(4)14-9-11(3)8-13/h5-7H,1,3,8-9,13H2,2,4H3/b10-6-,12-7+
InChIKeyVSPSXIDMDDICOC-KMJJTFSOSA-N
MW193.29 g/mol
LogP2.55
Rot. Bonds6

About 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine

2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine (PubChem CID 170007133) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine
PubChem CID170007133
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine
SMILESC=C/C(C)=C\C=C(/C)OCC(=C)CN
InChIInChI=1S/C12H19NO/c1-5-10(2)6-7-12(4)14-9-11(3)8-13/h5-7H,1,3,8-9,13H2,2,4H3/b10-6-,12-7+
InChIKeyVSPSXIDMDDICOC-KMJJTFSOSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-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 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine?
The IUPAC name of 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine (CID 170007133) is 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine?
The canonical SMILES for 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine is C=C/C(C)=C\C=C(/C)OCC(=C)CN.
What is the InChIKey of 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine?
The InChIKey is VSPSXIDMDDICOC-KMJJTFSOSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-10(2)6-7-12(4)14-9-11(3)8-13/h5-7H,1,3,8-9,13H2,2,4H3/b10-6-,12-7+.
What are the key properties of 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine?
2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxymethyl]prop-2-en-1-amine is sourced from PubChem (CID 170007133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).