1,3,4-tris(methylamino)pentane-1,5-diol

C8H21N3O2 — CID 174713923

IUPAC1,3,4-tris(methylamino)pentane-1,5-diol
SMILESCNC(O)CC(NC)C(CO)NC
InChIInChI=1S/C8H21N3O2/c1-9-6(4-8(13)11-3)7(5-12)10-2/h6-13H,4-5H2,1-3H3
InChIKeyBSAYKQZBRJNUEU-UHFFFAOYSA-N
MW191.27 g/mol
LogP-1.92
Rot. Bonds7

About 1,3,4-tris(methylamino)pentane-1,5-diol

1,3,4-tris(methylamino)pentane-1,5-diol (PubChem CID 174713923) has the molecular formula C8H21N3O2 and a molecular weight of 191.27 g/mol. Its IUPAC name is 1,3,4-tris(methylamino)pentane-1,5-diol.

Molecular Properties

Compound Name1,3,4-tris(methylamino)pentane-1,5-diol
PubChem CID174713923
Molecular FormulaC8H21N3O2
Molecular Weight191.27 g/mol
Exact Mass191.16
IUPAC Name1,3,4-tris(methylamino)pentane-1,5-diol
SMILESCNC(O)CC(NC)C(CO)NC
InChIInChI=1S/C8H21N3O2/c1-9-6(4-8(13)11-3)7(5-12)10-2/h6-13H,4-5H2,1-3H3
InChIKeyBSAYKQZBRJNUEU-UHFFFAOYSA-N
XLogP-1.92
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,4-tris(methylamino)pentane-1,5-diol 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

2-(methylamino)propane-1,1,3-triol
CID 175078903
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
(2R)-3-methyl-2-(methylamino)butan-1-ol
CID 12695789
(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol
CID 163597545
2-(methylamino)pentane-1,3-diol;hydrobromide
CID 174751065
(2R,3R)-3-(methylamino)hexane-1,2-diol
CID 55287871
2-(methylamino)pentane-1,4-diol
CID 90884823
2-(hydroxymethoxy)-1-(methylamino)ethanol
CID 163734431
(4S)-2,6-dimethyl-4-(methylamino)heptan-3-ol
CID 118053388
2-(hydroxyamino)butane-1,3-diol
CID 54575342
(2S)-3-methyl-2-(sulfanylamino)butan-1-ol
CID 89196586
3-amino-1-(methylamino)propan-1-ol
CID 54301094

Frequently Asked Questions

What is the IUPAC name of 1,3,4-tris(methylamino)pentane-1,5-diol?
The IUPAC name of 1,3,4-tris(methylamino)pentane-1,5-diol (CID 174713923) is 1,3,4-tris(methylamino)pentane-1,5-diol.
What is the SMILES notation for 1,3,4-tris(methylamino)pentane-1,5-diol?
The canonical SMILES for 1,3,4-tris(methylamino)pentane-1,5-diol is CNC(O)CC(NC)C(CO)NC.
What is the InChIKey of 1,3,4-tris(methylamino)pentane-1,5-diol?
The InChIKey is BSAYKQZBRJNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3O2/c1-9-6(4-8(13)11-3)7(5-12)10-2/h6-13H,4-5H2,1-3H3.
What are the key properties of 1,3,4-tris(methylamino)pentane-1,5-diol?
1,3,4-tris(methylamino)pentane-1,5-diol has a molecular weight of 191.27 g/mol, XLogP of -1.92, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tris(methylamino)pentane-1,5-diol is sourced from PubChem (CID 174713923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).