N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine

C13H24N2O — CID 142389274

IUPACN'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCNC
InChIInChI=1S/C13H24N2O/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3/h5-6,8,14H,1-2,7,9-12H2,3-4H3/b8-6-
InChIKeyRGCRJRBIZJCRGU-VURMDHGXSA-N
MW224.35 g/mol
LogP1.80
Rot. Bonds10

About N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine

N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 142389274) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID142389274
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC NameN'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCNC
InChIInChI=1S/C13H24N2O/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3/h5-6,8,14H,1-2,7,9-12H2,3-4H3/b8-6-
InChIKeyRGCRJRBIZJCRGU-VURMDHGXSA-N
XLogP1.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.80
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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Related Compounds

1-(2-Penta-1,3-dien-2-yloxyethyl)piperazine
CID 123497095
N'-ethyl-N'-[4-[(3Z)-hexa-1,3,5-trien-2-yl]oxybutyl]-N-methylethane-1,2-diamine
CID 142367368
2-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl-methylamino]-N-methylacetamide
CID 142391052
ethane;1-[3-[(2E)-penta-2,4-dien-2-yl]oxypropyl]piperazine
CID 145119797
ethane;N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
CID 171081075
N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N,N'-trimethylethane-1,2-diamine
CID 142409695
N'-[(3Z,5Z)-4-butan-2-yloxyhepta-1,3,5-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143011585
3-[(3E)-penta-1,3-dien-3-yl]oxy-N-propan-2-ylpropan-1-amine
CID 144694237
1-[3-[(2E)-penta-2,4-dien-2-yl]oxypropyl]piperazine
CID 145119798
1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
CID 165137621
N'-[3-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]propyl]-N-methylethane-1,2-diamine
CID 171081076

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine (CID 142389274) is N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine is C=C/C=C\C(=C)OCCCN(C)CCNC.
What is the InChIKey of N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is RGCRJRBIZJCRGU-VURMDHGXSA-N. The full InChI is InChI=1S/C13H24N2O/c1-5-6-8-13(2)16-12-7-10-15(4)11-9-14-3/h5-6,8,14H,1-2,7,9-12H2,3-4H3/b8-6-.
What are the key properties of N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine?
N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 224.35 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142389274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).