4-[(4-hydroxybutylamino)methyl]oxan-4-ol

C10H21NO3 — CID 81130794

IUPAC4-[(4-hydroxybutylamino)methyl]oxan-4-ol
SMILESOCCCCNCC1(O)CCOCC1
InChIInChI=1S/C10H21NO3/c12-6-2-1-5-11-9-10(13)3-7-14-8-4-10/h11-13H,1-9H2
InChIKeyMXHALCSGYMQJFD-UHFFFAOYSA-N
MW203.28 g/mol
LogP-0.11
Rot. Bonds6

About 4-[(4-hydroxybutylamino)methyl]oxan-4-ol

4-[(4-hydroxybutylamino)methyl]oxan-4-ol (PubChem CID 81130794) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[(4-hydroxybutylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(4-hydroxybutylamino)methyl]oxan-4-ol
PubChem CID81130794
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name4-[(4-hydroxybutylamino)methyl]oxan-4-ol
SMILESOCCCCNCC1(O)CCOCC1
InChIInChI=1S/C10H21NO3/c12-6-2-1-5-11-9-10(13)3-7-14-8-4-10/h11-13H,1-9H2
InChIKeyMXHALCSGYMQJFD-UHFFFAOYSA-N
XLogP-0.11
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(4-hydroxybutylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(4-hydroxybutylamino)methyl]oxan-4-ol (CID 81130794) is 4-[(4-hydroxybutylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(4-hydroxybutylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(4-hydroxybutylamino)methyl]oxan-4-ol is OCCCCNCC1(O)CCOCC1.
What is the InChIKey of 4-[(4-hydroxybutylamino)methyl]oxan-4-ol?
The InChIKey is MXHALCSGYMQJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c12-6-2-1-5-11-9-10(13)3-7-14-8-4-10/h11-13H,1-9H2.
What are the key properties of 4-[(4-hydroxybutylamino)methyl]oxan-4-ol?
4-[(4-hydroxybutylamino)methyl]oxan-4-ol has a molecular weight of 203.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxybutylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81130794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).