N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine

C14H26N2O2 — CID 171081076

IUPACN'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCOCCCNCCNC
InChIInChI=1S/C14H26N2O2/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3/h4-5,7,15-16H,1-2,6,8-13H2,3H3/b7-5-
InChIKeyWJLXVZJOSLSAJJ-ALCCZGGFSA-N
MW254.37 g/mol
LogP1.47
Rot. Bonds13

About N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine

N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine (PubChem CID 171081076) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
PubChem CID171081076
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC NameN'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCOCCCNCCNC
InChIInChI=1S/C14H26N2O2/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3/h4-5,7,15-16H,1-2,6,8-13H2,3H3/b7-5-
InChIKeyWJLXVZJOSLSAJJ-ALCCZGGFSA-N
XLogP1.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine (CID 171081076) is N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine is C=C/C=C\C(=C)OCCOCCCNCCNC.
What is the InChIKey of N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The InChIKey is WJLXVZJOSLSAJJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3/h4-5,7,15-16H,1-2,6,8-13H2,3H3/b7-5-.
What are the key properties of N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine has a molecular weight of 254.37 g/mol, XLogP of 1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 171081076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).