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

C13H25NO — CID 145473105

IUPACethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(C)N.CC
InChIInChI=1S/C11H19NO.C2H6/c1-5-9(3)7-11(6-2)13-8-10(4)12;1-2/h5-7,10H,1,8,12H2,2-4H3;1-2H3/b9-7-,11-6+;
InChIKeyVRTQYDRHQSQXPV-SMBIFVNMSA-N
MW211.35 g/mol
LogP3.41
Rot. Bonds5

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

ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine (PubChem CID 145473105) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
PubChem CID145473105
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
SMILESC=C/C(C)=C\C(=C/C)OCC(C)N.CC
InChIInChI=1S/C11H19NO.C2H6/c1-5-9(3)7-11(6-2)13-8-10(4)12;1-2/h5-7,10H,1,8,12H2,2-4H3;1-2H3/b9-7-,11-6+;
InChIKeyVRTQYDRHQSQXPV-SMBIFVNMSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.41
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 ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The IUPAC name of ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine (CID 145473105) is ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine.
What is the SMILES notation for ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
The InChIKey is VRTQYDRHQSQXPV-SMBIFVNMSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-5-9(3)7-11(6-2)13-8-10(4)12;1-2/h5-7,10H,1,8,12H2,2-4H3;1-2H3/b9-7-,11-6+;.
What are the key properties of ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine?
ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine has a molecular weight of 211.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine is sourced from PubChem (CID 145473105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).