N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine

C15H28N2O — CID 142367368

IUPACN'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCCN(CC)CCNC
InChIInChI=1S/C15H28N2O/c1-5-7-10-15(3)18-14-9-8-12-17(6-2)13-11-16-4/h5,7,10,16H,1,3,6,8-9,11-14H2,2,4H3/b10-7-
InChIKeyNWOJIJAQDKVBGM-YFHOEESVSA-N
MW252.40 g/mol
LogP2.58
Rot. Bonds12

About N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine

N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine (PubChem CID 142367368) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine
PubChem CID142367368
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC NameN'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCCN(CC)CCNC
InChIInChI=1S/C15H28N2O/c1-5-7-10-15(3)18-14-9-8-12-17(6-2)13-11-16-4/h5,7,10,16H,1,3,6,8-9,11-14H2,2,4H3/b10-7-
InChIKeyNWOJIJAQDKVBGM-YFHOEESVSA-N
XLogP2.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine (CID 142367368) is N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine is C=C/C=C\C(=C)OCCCCN(CC)CCNC.
What is the InChIKey of N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine?
The InChIKey is NWOJIJAQDKVBGM-YFHOEESVSA-N. The full InChI is InChI=1S/C15H28N2O/c1-5-7-10-15(3)18-14-9-8-12-17(6-2)13-11-16-4/h5,7,10,16H,1,3,6,8-9,11-14H2,2,4H3/b10-7-.
What are the key properties of N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine?
N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine has a molecular weight of 252.40 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 142367368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).