3-(hexylamino)propane-1,2-diol

C9H21NO2 — CID 12820573

IUPAC3-(hexylamino)propane-1,2-diol
SMILESCCCCCCNCC(O)CO
InChIInChI=1S/C9H21NO2/c1-2-3-4-5-6-10-7-9(12)8-11/h9-12H,2-8H2,1H3
InChIKeyPFKNPXDMHYBYFM-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.51
Rot. Bonds8

About 3-(hexylamino)propane-1,2-diol

3-(hexylamino)propane-1,2-diol (PubChem CID 12820573) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-(hexylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(hexylamino)propane-1,2-diol
PubChem CID12820573
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name3-(hexylamino)propane-1,2-diol
SMILESCCCCCCNCC(O)CO
InChIInChI=1S/C9H21NO2/c1-2-3-4-5-6-10-7-9(12)8-11/h9-12H,2-8H2,1H3
InChIKeyPFKNPXDMHYBYFM-UHFFFAOYSA-N
XLogP0.51
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hexylamino)propane-1,2-diol?
The IUPAC name of 3-(hexylamino)propane-1,2-diol (CID 12820573) is 3-(hexylamino)propane-1,2-diol.
What is the SMILES notation for 3-(hexylamino)propane-1,2-diol?
The canonical SMILES for 3-(hexylamino)propane-1,2-diol is CCCCCCNCC(O)CO.
What is the InChIKey of 3-(hexylamino)propane-1,2-diol?
The InChIKey is PFKNPXDMHYBYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-2-3-4-5-6-10-7-9(12)8-11/h9-12H,2-8H2,1H3.
What are the key properties of 3-(hexylamino)propane-1,2-diol?
3-(hexylamino)propane-1,2-diol has a molecular weight of 175.27 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylamino)propane-1,2-diol is sourced from PubChem (CID 12820573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).