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

C16H32N2O2 — CID 171081075

IUPACethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCOCCCNCCNC.CC
InChIInChI=1S/C14H26N2O2.C2H6/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3;1-2/h4-5,7,15-16H,1-2,6,8-13H2,3H3;1-2H3/b7-5-;
InChIKeyFXIAHOSOIFBVMB-YJOCEBFMSA-N
MW284.44 g/mol
LogP2.50
Rot. Bonds13

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

ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine (PubChem CID 171081075) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
PubChem CID171081075
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nameethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCOCCCNCCNC.CC
InChIInChI=1S/C14H26N2O2.C2H6/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3;1-2/h4-5,7,15-16H,1-2,6,8-13H2,3H3;1-2H3/b7-5-;
InChIKeyFXIAHOSOIFBVMB-YJOCEBFMSA-N
XLogP2.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.50
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 ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The IUPAC name of ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine (CID 171081075) is ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
The InChIKey is FXIAHOSOIFBVMB-YJOCEBFMSA-N. The full InChI is InChI=1S/C14H26N2O2.C2H6/c1-4-5-7-14(2)18-13-12-17-11-6-8-16-10-9-15-3;1-2/h4-5,7,15-16H,1-2,6,8-13H2,3H3;1-2H3/b7-5-;.
What are the key properties of ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine?
ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine has a molecular weight of 284.44 g/mol, XLogP of 2.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 171081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).