1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol

C25H53NO3 — CID 123822047

IUPAC1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol
SMILESCCC(C)CC(C)(C)CC(O)CN(CCCO)CC(O)CC(C)(C)CC(C)CC
InChIInChI=1S/C25H53NO3/c1-9-20(3)14-24(5,6)16-22(28)18-26(12-11-13-27)19-23(29)17-25(7,8)15-21(4)10-2/h20-23,27-29H,9-19H2,1-8H3
InChIKeyFPDGBMOGRRZGNT-UHFFFAOYSA-N
MW415.70 g/mol
LogP5.10
Rot. Bonds17

About 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol

1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol (PubChem CID 123822047) has the molecular formula C25H53NO3 and a molecular weight of 415.70 g/mol. Its IUPAC name is 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol.

Molecular Properties

Compound Name1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol
PubChem CID123822047
Molecular FormulaC25H53NO3
Molecular Weight415.70 g/mol
Exact Mass415.40
IUPAC Name1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol
SMILESCCC(C)CC(C)(C)CC(O)CN(CCCO)CC(O)CC(C)(C)CC(C)CC
InChIInChI=1S/C25H53NO3/c1-9-20(3)14-24(5,6)16-22(28)18-26(12-11-13-27)19-23(29)17-25(7,8)15-21(4)10-2/h20-23,27-29H,9-19H2,1-8H3
InChIKeyFPDGBMOGRRZGNT-UHFFFAOYSA-N
XLogP5.10
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.70
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol with MolForge

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Related Compounds

4,4,6-trimethyloctan-2-ol
CID 64717881
2,2,4-trimethylhexan-1-ol
CID 14747424
1-chloro-3-[ethyl(3-hydroxypropyl)amino]propan-2-ol
CID 59110283
3,3,8-trimethyldecane-1,5-diol
CID 175265038
1-[ethyl(3-hydroxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 115666449
1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
CID 23423727
2,2,6,6,8-pentamethyldecane
CID 123898761
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol?
The IUPAC name of 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol (CID 123822047) is 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol.
What is the SMILES notation for 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol?
The canonical SMILES for 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol is CCC(C)CC(C)(C)CC(O)CN(CCCO)CC(O)CC(C)(C)CC(C)CC.
What is the InChIKey of 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol?
The InChIKey is FPDGBMOGRRZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO3/c1-9-20(3)14-24(5,6)16-22(28)18-26(12-11-13-27)19-23(29)17-25(7,8)15-21(4)10-2/h20-23,27-29H,9-19H2,1-8H3.
What are the key properties of 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol?
1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol has a molecular weight of 415.70 g/mol, XLogP of 5.10, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxypropyl-(2-hydroxy-4,4,6-trimethyloctyl)amino]-4,4,6-trimethyloctan-2-ol is sourced from PubChem (CID 123822047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).