1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine

C11H19NO — CID 145473106

IUPAC1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(C)N
InChIInChI=1S/C11H19NO/c1-5-9(3)7-11(6-2)13-8-10(4)12/h5-7,10H,1,8,12H2,2-4H3/b9-7-,11-6+
InChIKeyVLRNAOQOYMWTMO-IBDCXDMFSA-N
MW181.28 g/mol
LogP2.39
Rot. Bonds5

About 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine

1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine (PubChem CID 145473106) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine.

Molecular Properties

Compound Name1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
PubChem CID145473106
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(C)N
InChIInChI=1S/C11H19NO/c1-5-9(3)7-11(6-2)13-8-10(4)12/h5-7,10H,1,8,12H2,2-4H3/b9-7-,11-6+
InChIKeyVLRNAOQOYMWTMO-IBDCXDMFSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The IUPAC name of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine (CID 145473106) is 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine.
What is the SMILES notation for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The canonical SMILES for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine is C=C/C(C)=C\C(=C/C)OCC(C)N.
What is the InChIKey of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The InChIKey is VLRNAOQOYMWTMO-IBDCXDMFSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9(3)7-11(6-2)13-8-10(4)12/h5-7,10H,1,8,12H2,2-4H3/b9-7-,11-6+.
What are the key properties of 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine has a molecular weight of 181.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine is sourced from PubChem (CID 145473106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).