4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol

C11H25NO4 — CID 178085039

IUPAC4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
SMILESNC(COCCCCO)COCCCCO
InChIInChI=1S/C11H25NO4/c12-11(9-15-7-3-1-5-13)10-16-8-4-2-6-14/h11,13-14H,1-10,12H2
InChIKeyIBNGGGJCELOYKQ-UHFFFAOYSA-N
MW235.32 g/mol
LogP-0.11
Rot. Bonds12

About 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol

4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol (PubChem CID 178085039) has the molecular formula C11H25NO4 and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol.

Molecular Properties

Compound Name4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
PubChem CID178085039
Molecular FormulaC11H25NO4
Molecular Weight235.32 g/mol
Exact Mass235.18
IUPAC Name4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol
SMILESNC(COCCCCO)COCCCCO
InChIInChI=1S/C11H25NO4/c12-11(9-15-7-3-1-5-13)10-16-8-4-2-6-14/h11,13-14H,1-10,12H2
InChIKeyIBNGGGJCELOYKQ-UHFFFAOYSA-N
XLogP-0.11
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-hydroxypropoxy)propan-1-ol
CID 130579095
5-[2,2-bis(sulfanyl)ethoxy]pentan-1-ol
CID 87465197
4-(3,3-diaminopropoxy)butan-1-ol
CID 154140242
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
1-methoxy-3-pentoxypropan-2-amine
CID 107506771
(2S)-2-amino-3-butoxypropan-1-ol
CID 89011091
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
5-(2,3-diiodopropoxy)pentan-1-ol
CID 135038659
5-(hydroxymethoxy)pentan-1-ol
CID 54230707
2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-1-ol
CID 104567836

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol?
The IUPAC name of 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol (CID 178085039) is 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol.
What is the SMILES notation for 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol?
The canonical SMILES for 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol is NC(COCCCCO)COCCCCO.
What is the InChIKey of 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol?
The InChIKey is IBNGGGJCELOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO4/c12-11(9-15-7-3-1-5-13)10-16-8-4-2-6-14/h11,13-14H,1-10,12H2.
What are the key properties of 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol?
4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol has a molecular weight of 235.32 g/mol, XLogP of -0.11, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(4-hydroxybutoxy)propoxy]butan-1-ol is sourced from PubChem (CID 178085039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).