2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol

C24H51NO4 — CID 59593571

IUPAC2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCOCC(O)CNC(C)(CO)CO
InChIInChI=1S/C24H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20-23(28)19-25-24(2,21-26)22-27/h23,25-28H,3-22H2,1-2H3
InChIKeyRZZBUTHZMSBEHE-UHFFFAOYSA-N
MW417.68 g/mol
LogP4.57
Rot. Bonds23

About 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol

2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol (PubChem CID 59593571) has the molecular formula C24H51NO4 and a molecular weight of 417.68 g/mol. Its IUPAC name is 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
PubChem CID59593571
Molecular FormulaC24H51NO4
Molecular Weight417.68 g/mol
Exact Mass417.38
IUPAC Name2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCOCC(O)CNC(C)(CO)CO
InChIInChI=1S/C24H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20-23(28)19-25-24(2,21-26)22-27/h23,25-28H,3-22H2,1-2H3
InChIKeyRZZBUTHZMSBEHE-UHFFFAOYSA-N
XLogP4.57
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
3-[(3-hexoxy-2-hydroxypropyl)amino]-2,3-dimethylbutan-2-ol
CID 103993473
2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol
CID 107865217
3-[(2-hydroxy-3-octoxypropyl)amino]-3-methylbutanamide
CID 104580494
2,2-difluoro-3-[(2-hydroxy-3-octoxypropyl)amino]propan-1-ol
CID 106175962
2-ethyl-2-[[(3-hexoxy-2-hydroxypropyl)amino]methyl]butan-1-ol
CID 106255999
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
5-dodecoxy-2-methylpentane-1,2,4-triol
CID 173058148
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485

Frequently Asked Questions

What is the IUPAC name of 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol (CID 59593571) is 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol is CCCCCCCCCCCCCCCCCOCC(O)CNC(C)(CO)CO.
What is the InChIKey of 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol?
The InChIKey is RZZBUTHZMSBEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20-23(28)19-25-24(2,21-26)22-27/h23,25-28H,3-22H2,1-2H3.
What are the key properties of 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol?
2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol has a molecular weight of 417.68 g/mol, XLogP of 4.57, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 59593571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).