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

C13H23NO — CID 154950332

IUPAC2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
SMILESC=C/C=C\C(C)=C(/C)OCC(C)(C)CN
InChIInChI=1S/C13H23NO/c1-6-7-8-11(2)12(3)15-10-13(4,5)9-14/h6-8H,1,9-10,14H2,2-5H3/b8-7-,12-11+
InChIKeyVVCYZTMMXDFIBA-OFALOCIGSA-N
MW209.33 g/mol
LogP3.02
Rot. Bonds6

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

2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine (PubChem CID 154950332) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
PubChem CID154950332
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
SMILESC=C/C=C\C(C)=C(/C)OCC(C)(C)CN
InChIInChI=1S/C13H23NO/c1-6-7-8-11(2)12(3)15-10-13(4,5)9-14/h6-8H,1,9-10,14H2,2-5H3/b8-7-,12-11+
InChIKeyVVCYZTMMXDFIBA-OFALOCIGSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.02
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 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The IUPAC name of 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine (CID 154950332) is 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine.
What is the SMILES notation for 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The canonical SMILES for 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine is C=C/C=C\C(C)=C(/C)OCC(C)(C)CN.
What is the InChIKey of 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The InChIKey is VVCYZTMMXDFIBA-OFALOCIGSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-7-8-11(2)12(3)15-10-13(4,5)9-14/h6-8H,1,9-10,14H2,2-5H3/b8-7-,12-11+.
What are the key properties of 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine has a molecular weight of 209.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine is sourced from PubChem (CID 154950332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).