1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol

C23H49NO3 — CID 137434475

IUPAC1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CNC(C)O
InChIInChI=1S/C23H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(26)20-24-22(2)25/h22-26H,3-21H2,1-2H3
InChIKeyJOOWDFIIEKRQPI-UHFFFAOYSA-N
MW387.65 g/mol
LogP5.55
Rot. Bonds22

About 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol

1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol (PubChem CID 137434475) has the molecular formula C23H49NO3 and a molecular weight of 387.65 g/mol. Its IUPAC name is 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Name1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
PubChem CID137434475
Molecular FormulaC23H49NO3
Molecular Weight387.65 g/mol
Exact Mass387.37
IUPAC Name1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CNC(C)O
InChIInChI=1S/C23H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(26)20-24-22(2)25/h22-26H,3-21H2,1-2H3
InChIKeyJOOWDFIIEKRQPI-UHFFFAOYSA-N
XLogP5.55
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
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-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
CID 60899891
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
CID 83176581
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
1-(4-methoxybutan-2-ylamino)-3-octoxypropan-2-ol
CID 64603424
2-[(2-hydroxy-3-octoxypropyl)amino]propanamide
CID 54938860
1-[[(1R)-1-cyclopentylethyl]amino]-3-hexoxypropan-2-ol
CID 81395639
1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 23466152
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-butoxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 107262665
1-butoxy-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 107262659

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol?
The IUPAC name of 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol (CID 137434475) is 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol.
What is the SMILES notation for 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol?
The canonical SMILES for 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CNC(C)O.
What is the InChIKey of 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol?
The InChIKey is JOOWDFIIEKRQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(26)20-24-22(2)25/h22-26H,3-21H2,1-2H3.
What are the key properties of 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol?
1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol has a molecular weight of 387.65 g/mol, XLogP of 5.55, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol is sourced from PubChem (CID 137434475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).