3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol

C10H23NO4 — CID 15323038

IUPAC3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol
SMILESCCCCNCC(O)COCC(O)CO
InChIInChI=1S/C10H23NO4/c1-2-3-4-11-5-9(13)7-15-8-10(14)6-12/h9-14H,2-8H2,1H3
InChIKeyPWWIJDZZSAYNIA-UHFFFAOYSA-N
MW221.30 g/mol
LogP-0.89
Rot. Bonds10

About 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol

3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol (PubChem CID 15323038) has the molecular formula C10H23NO4 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol
PubChem CID15323038
Molecular FormulaC10H23NO4
Molecular Weight221.30 g/mol
Exact Mass221.16
IUPAC Name3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol
SMILESCCCCNCC(O)COCC(O)CO
InChIInChI=1S/C10H23NO4/c1-2-3-4-11-5-9(13)7-15-8-10(14)6-12/h9-14H,2-8H2,1H3
InChIKeyPWWIJDZZSAYNIA-UHFFFAOYSA-N
XLogP-0.89
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol?
The IUPAC name of 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol (CID 15323038) is 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol is CCCCNCC(O)COCC(O)CO.
What is the InChIKey of 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol?
The InChIKey is PWWIJDZZSAYNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4/c1-2-3-4-11-5-9(13)7-15-8-10(14)6-12/h9-14H,2-8H2,1H3.
What are the key properties of 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol?
3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of -0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(butylamino)-2-hydroxypropoxy]propane-1,2-diol is sourced from PubChem (CID 15323038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).