2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine

C25H54N2O2 — CID 58492058

IUPAC2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
SMILESCCCCCCCCOCC(CCCCCOCCCC)(CN(C)C)CN(C)C
InChIInChI=1S/C25H54N2O2/c1-7-9-11-12-13-16-21-29-24-25(22-26(3)4,23-27(5)6)18-15-14-17-20-28-19-10-8-2/h7-24H2,1-6H3
InChIKeyDCSLZEOEZJXOAJ-UHFFFAOYSA-N
MW414.72 g/mol
LogP5.85
Rot. Bonds22

About 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine

2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine (PubChem CID 58492058) has the molecular formula C25H54N2O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
PubChem CID58492058
Molecular FormulaC25H54N2O2
Molecular Weight414.72 g/mol
Exact Mass414.42
IUPAC Name2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
SMILESCCCCCCCCOCC(CCCCCOCCCC)(CN(C)C)CN(C)C
InChIInChI=1S/C25H54N2O2/c1-7-9-11-12-13-16-21-29-24-25(22-26(3)4,23-27(5)6)18-15-14-17-20-28-19-10-8-2/h7-24H2,1-6H3
InChIKeyDCSLZEOEZJXOAJ-UHFFFAOYSA-N
XLogP5.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
CID 58492003
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol
CID 175899359
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-butoxydotriacontane
CID 91693232
[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
CID 161397678
2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
CID 58491992
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine?
The IUPAC name of 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine (CID 58492058) is 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine.
What is the SMILES notation for 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine?
The canonical SMILES for 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine is CCCCCCCCOCC(CCCCCOCCCC)(CN(C)C)CN(C)C.
What is the InChIKey of 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine?
The InChIKey is DCSLZEOEZJXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N2O2/c1-7-9-11-12-13-16-21-29-24-25(22-26(3)4,23-27(5)6)18-15-14-17-20-28-19-10-8-2/h7-24H2,1-6H3.
What are the key properties of 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine?
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine has a molecular weight of 414.72 g/mol, XLogP of 5.85, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine is sourced from PubChem (CID 58492058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).