N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine

C15H27NO — CID 142845360

IUPACN-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine
SMILESC=C/C(=C\C=C(C)C)OCCN(CC)CCC
InChIInChI=1S/C15H27NO/c1-6-11-16(8-3)12-13-17-15(7-2)10-9-14(4)5/h7,9-10H,2,6,8,11-13H2,1,3-5H3/b15-10+
InChIKeySSJKQVQBXUJDDH-XNTDXEJSSA-N
MW237.39 g/mol
LogP3.77
Rot. Bonds9

About N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine

N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine (PubChem CID 142845360) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine
PubChem CID142845360
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine
SMILESC=C/C(=C\C=C(C)C)OCCN(CC)CCC
InChIInChI=1S/C15H27NO/c1-6-11-16(8-3)12-13-17-15(7-2)10-9-14(4)5/h7,9-10H,2,6,8,11-13H2,1,3-5H3/b15-10+
InChIKeySSJKQVQBXUJDDH-XNTDXEJSSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine?
The IUPAC name of N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine (CID 142845360) is N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine?
The canonical SMILES for N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine is C=C/C(=C\C=C(C)C)OCCN(CC)CCC.
What is the InChIKey of N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine?
The InChIKey is SSJKQVQBXUJDDH-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H27NO/c1-6-11-16(8-3)12-13-17-15(7-2)10-9-14(4)5/h7,9-10H,2,6,8,11-13H2,1,3-5H3/b15-10+.
What are the key properties of N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine?
N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine has a molecular weight of 237.39 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 142845360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).