3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid

C9H24BNO6 — CID 87147461

IUPAC3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid
SMILESOB(O)O.OCCCN(CCCO)CCCO
InChIInChI=1S/C9H21NO3.BH3O3/c11-7-1-4-10(5-2-8-12)6-3-9-13;2-1(3)4/h11-13H,1-9H2;2-4H
InChIKeyASKCNUMNRZCBCU-UHFFFAOYSA-N
MW253.10 g/mol
LogP-2.62
Rot. Bonds9

About 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid

3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid (PubChem CID 87147461) has the molecular formula C9H24BNO6 and a molecular weight of 253.10 g/mol. Its IUPAC name is 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid.

Molecular Properties

Compound Name3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid
PubChem CID87147461
Molecular FormulaC9H24BNO6
Molecular Weight253.10 g/mol
Exact Mass253.17
IUPAC Name3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid
SMILESOB(O)O.OCCCN(CCCO)CCCO
InChIInChI=1S/C9H21NO3.BH3O3/c11-7-1-4-10(5-2-8-12)6-3-9-13;2-1(3)4/h11-13H,1-9H2;2-4H
InChIKeyASKCNUMNRZCBCU-UHFFFAOYSA-N
XLogP-2.62
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.10
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[bis[3-[bis(3-hydroxypropyl)amino]propyl]amino]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 176699936
3-[2-hydroxyethyl(3-hydroxypropyl)amino]propan-1-ol;methane
CID 158407678
3-[bis(3-sulfanylpropyl)amino]propan-1-ol
CID 87063697
4-[4-hydroxybutyl(propyl)amino]butan-1-ol
CID 22184075
2-[bis[3-[bis(2-hydroxyethyl)amino]propyl]amino]ethanol
CID 167139785
4-(didodecylamino)butan-1-ol;2-(didodecylamino)ethanol;3-(didodecylamino)propan-1-ol;2-[di(nonyl)amino]ethanol
CID 158988297
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
8-[butyl(8-hydroxyoctyl)amino]octan-1-ol
CID 139645633
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
10-[hexyl(10-hydroxydecyl)amino]decan-1-ol
CID 102117974
12-[12-hydroxydodecyl(octyl)amino]dodecan-1-ol
CID 102117988
5-(dihexylamino)pentan-1-ol
CID 22218544

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid?
The IUPAC name of 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid (CID 87147461) is 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid.
What is the SMILES notation for 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid?
The canonical SMILES for 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid is OB(O)O.OCCCN(CCCO)CCCO.
What is the InChIKey of 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid?
The InChIKey is ASKCNUMNRZCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3.BH3O3/c11-7-1-4-10(5-2-8-12)6-3-9-13;2-1(3)4/h11-13H,1-9H2;2-4H.
What are the key properties of 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid?
3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid has a molecular weight of 253.10 g/mol, XLogP of -2.62, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-hydroxypropyl)amino]propan-1-ol;boric acid is sourced from PubChem (CID 87147461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).