1-(octylamino)ethane-1,1,2-triol

C10H23NO3 — CID 87504785

IUPAC1-(octylamino)ethane-1,1,2-triol
SMILESCCCCCCCCNC(O)(O)CO
InChIInChI=1S/C10H23NO3/c1-2-3-4-5-6-7-8-11-10(13,14)9-12/h11-14H,2-9H2,1H3
InChIKeyGVJPEYXFUAPPKT-UHFFFAOYSA-N
MW205.30 g/mol
LogP0.57
Rot. Bonds9

About 1-(octylamino)ethane-1,1,2-triol

1-(octylamino)ethane-1,1,2-triol (PubChem CID 87504785) has the molecular formula C10H23NO3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(octylamino)ethane-1,1,2-triol.

Molecular Properties

Compound Name1-(octylamino)ethane-1,1,2-triol
PubChem CID87504785
Molecular FormulaC10H23NO3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Name1-(octylamino)ethane-1,1,2-triol
SMILESCCCCCCCCNC(O)(O)CO
InChIInChI=1S/C10H23NO3/c1-2-3-4-5-6-7-8-11-10(13,14)9-12/h11-14H,2-9H2,1H3
InChIKeyGVJPEYXFUAPPKT-UHFFFAOYSA-N
XLogP0.57
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(dodecylamino)ethane-1,1-diol
CID 23198053
1,1-bis(octylamino)ethanol
CID 87347011
2-(hexadecylamino)-2-methylpropan-1-ol;phosphoric acid
CID 174988177
2-(hexylamino)-2-methylbutan-1-ol
CID 64550569
2,3-dimethyl-3-(nonylamino)butan-2-ol
CID 106189952
N-tert-butylnonadecan-1-amine
CID 87846739
3-methyl-3-(octylamino)pentane-1,5-diol
CID 54557477
N-(trifluoromethyl)hexadecan-1-amine
CID 158402254
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
N-(tribromomethyl)hexadecan-1-amine
CID 175543553
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
(hexadecylamino)-(hexylamino)methanedithiol
CID 176812583

Frequently Asked Questions

What is the IUPAC name of 1-(octylamino)ethane-1,1,2-triol?
The IUPAC name of 1-(octylamino)ethane-1,1,2-triol (CID 87504785) is 1-(octylamino)ethane-1,1,2-triol.
What is the SMILES notation for 1-(octylamino)ethane-1,1,2-triol?
The canonical SMILES for 1-(octylamino)ethane-1,1,2-triol is CCCCCCCCNC(O)(O)CO.
What is the InChIKey of 1-(octylamino)ethane-1,1,2-triol?
The InChIKey is GVJPEYXFUAPPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3/c1-2-3-4-5-6-7-8-11-10(13,14)9-12/h11-14H,2-9H2,1H3.
What are the key properties of 1-(octylamino)ethane-1,1,2-triol?
1-(octylamino)ethane-1,1,2-triol has a molecular weight of 205.30 g/mol, XLogP of 0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octylamino)ethane-1,1,2-triol is sourced from PubChem (CID 87504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).