tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)

C84H198N18O18 — CID 163666427

IUPACtris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)
SMILESCCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N
InChIInChI=1S/3C15H35N3O3.3C13H31N3O3/c3*1-5-15(9-19-6-12(2)16,10-20-7-13(3)17)11-21-8-14(4)18;3*1-3-13(9-17-6-4-14,10-18-7-5-15)11-19-8-12(2)16/h3*12-14H,5-11,16-18H2,1-4H3;3*12H,3-11,14-16H2,1-2H3
InChIKeyIYWPLBTUUSHLKN-UHFFFAOYSA-N
MW1748.62 g/mol
LogP0.51
Rot. Bonds78

About tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)

tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) (PubChem CID 163666427) has the molecular formula C84H198N18O18 and a molecular weight of 1748.62 g/mol. Its IUPAC name is tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine).

Molecular Properties

Compound Nametris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)
PubChem CID163666427
Molecular FormulaC84H198N18O18
Molecular Weight1748.62 g/mol
Exact Mass1747.51
IUPAC Nametris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)
SMILESCCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N
InChIInChI=1S/3C15H35N3O3.3C13H31N3O3/c3*1-5-15(9-19-6-12(2)16,10-20-7-13(3)17)11-21-8-14(4)18;3*1-3-13(9-17-6-4-14,10-18-7-5-15)11-19-8-12(2)16/h3*12-14H,5-11,16-18H2,1-4H3;3*12H,3-11,14-16H2,1-2H3
InChIKeyIYWPLBTUUSHLKN-UHFFFAOYSA-N
XLogP0.51
TPSA634.50 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds78
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.62
LogP ≤ 50.51
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-aminopropoxymethyl)-2-[2,2-bis(2-aminopropoxymethyl)butoxymethyl]butoxy]propan-2-amine
CID 155605635
2-[2-(2-aminoethoxymethyl)-2-[2,2-bis(2-aminoethoxymethyl)butoxymethyl]butoxy]ethanamine
CID 155605637
2-[2-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[2,2-bis[2-(2-aminoethoxy)ethoxymethyl]butoxymethyl]butoxy]ethoxy]ethanamine
CID 176847062
bis(1-(2-aminopropoxy)propan-2-amine);(Z)-3-[2,2-bis[[(E)-3-aminoprop-2-enoxy]methyl]butoxy]prop-1-en-1-amine;methane
CID 158039812
3-[2-(3-aminopropoxymethyl)-2-(butoxymethyl)butoxy]propan-1-amine
CID 170363790
1-[3-(3-aminopropoxy)propoxy]propan-2-amine
CID 138696383
2-(2-aminopropoxymethyl)-2-methylpropane-1,3-diamine
CID 140632419
2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane
CID 158951566
4-[6-(2-aminopropoxy)-4-(2-aminopropoxymethyl)-4-ethyl-2,6-dimethylheptan-2-yl]oxy-2,3-dimethylbutan-2-amine
CID 170286523
2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
CID 131979541
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
(2R)-1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-amine
CID 104560995

Frequently Asked Questions

What is the IUPAC name of tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)?
The IUPAC name of tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) (CID 163666427) is tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine).
What is the SMILES notation for tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)?
The canonical SMILES for tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) is CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCC(C)N)(COCC(C)N)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.CCC(COCCN)(COCCN)COCC(C)N.
What is the InChIKey of tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)?
The InChIKey is IYWPLBTUUSHLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H35N3O3.3C13H31N3O3/c3*1-5-15(9-19-6-12(2)16,10-20-7-13(3)17)11-21-8-14(4)18;3*1-3-13(9-17-6-4-14,10-18-7-5-15)11-19-8-12(2)16/h3*12-14H,5-11,16-18H2,1-4H3;3*12H,3-11,14-16H2,1-2H3.
What are the key properties of tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine)?
tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) has a molecular weight of 1748.62 g/mol, XLogP of 0.51, 78 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[2,2-bis(2-aminoethoxymethyl)butoxy]propan-2-amine);tris(1-[2,2-bis(2-aminopropoxymethyl)butoxy]propan-2-amine) is sourced from PubChem (CID 163666427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).