N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine

C20H43N3O4 — CID 166677169

IUPACN'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine
SMILESC=C(C)COCCOCCOCCOCCN(CCCCN)CCCCN
InChIInChI=1S/C20H43N3O4/c1-20(2)19-27-18-17-26-16-15-25-14-13-24-12-11-23(9-5-3-7-21)10-6-4-8-22/h1,3-19,21-22H2,2H3
InChIKeyHTNRFJXGTXCGNC-UHFFFAOYSA-N
MW389.58 g/mol
LogP1.41
Rot. Bonds22

About N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine

N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine (PubChem CID 166677169) has the molecular formula C20H43N3O4 and a molecular weight of 389.58 g/mol. Its IUPAC name is N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine
PubChem CID166677169
Molecular FormulaC20H43N3O4
Molecular Weight389.58 g/mol
Exact Mass389.33
IUPAC NameN'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine
SMILESC=C(C)COCCOCCOCCOCCN(CCCCN)CCCCN
InChIInChI=1S/C20H43N3O4/c1-20(2)19-27-18-17-26-16-15-25-14-13-24-12-11-23(9-5-3-7-21)10-6-4-8-22/h1,3-19,21-22H2,2H3
InChIKeyHTNRFJXGTXCGNC-UHFFFAOYSA-N
XLogP1.41
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine?
The IUPAC name of N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine (CID 166677169) is N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine?
The canonical SMILES for N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine is C=C(C)COCCOCCOCCOCCN(CCCCN)CCCCN.
What is the InChIKey of N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine?
The InChIKey is HTNRFJXGTXCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N3O4/c1-20(2)19-27-18-17-26-16-15-25-14-13-24-12-11-23(9-5-3-7-21)10-6-4-8-22/h1,3-19,21-22H2,2H3.
What are the key properties of N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine?
N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine has a molecular weight of 389.58 g/mol, XLogP of 1.41, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminobutyl)-N'-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]butane-1,4-diamine is sourced from PubChem (CID 166677169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).