1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol

C12H28N2O4 — CID 91604376

IUPAC1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(CCCCN(C(C)O)C(C)O)C(C)O
InChIInChI=1S/C12H28N2O4/c1-9(15)13(10(2)16)7-5-6-8-14(11(3)17)12(4)18/h9-12,15-18H,5-8H2,1-4H3
InChIKeyJYIIVTCLNFILIR-UHFFFAOYSA-N
MW264.37 g/mol
LogP-0.28
Rot. Bonds9

About 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol

1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol (PubChem CID 91604376) has the molecular formula C12H28N2O4 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol
PubChem CID91604376
Molecular FormulaC12H28N2O4
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(CCCCN(C(C)O)C(C)O)C(C)O
InChIInChI=1S/C12H28N2O4/c1-9(15)13(10(2)16)7-5-6-8-14(11(3)17)12(4)18/h9-12,15-18H,5-8H2,1-4H3
InChIKeyJYIIVTCLNFILIR-UHFFFAOYSA-N
XLogP-0.28
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol?
The IUPAC name of 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol (CID 91604376) is 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol?
The canonical SMILES for 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol is CC(O)N(CCCCN(C(C)O)C(C)O)C(C)O.
What is the InChIKey of 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol?
The InChIKey is JYIIVTCLNFILIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O4/c1-9(15)13(10(2)16)7-5-6-8-14(11(3)17)12(4)18/h9-12,15-18H,5-8H2,1-4H3.
What are the key properties of 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol?
1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol has a molecular weight of 264.37 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(1-hydroxyethyl)amino]butyl-(1-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 91604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).