4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol

C28H51NO3 — CID 3595074

IUPAC4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
SMILESCCCCCCCCN(CCCCCCCC)CC(O)C(C)C(O)c1ccc(CO)cc1
InChIInChI=1S/C28H51NO3/c1-4-6-8-10-12-14-20-29(21-15-13-11-9-7-5-2)22-27(31)24(3)28(32)26-18-16-25(23-30)17-19-26/h16-19,24,27-28,30-32H,4-15,20-23H2,1-3H3
InChIKeyGJZAKEQNVANHRN-UHFFFAOYSA-N
MW449.72 g/mol
LogP6.23
Rot. Bonds20

About 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol

4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol (PubChem CID 3595074) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
PubChem CID3595074
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Name4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
SMILESCCCCCCCCN(CCCCCCCC)CC(O)C(C)C(O)c1ccc(CO)cc1
InChIInChI=1S/C28H51NO3/c1-4-6-8-10-12-14-20-29(21-15-13-11-9-7-5-2)22-27(31)24(3)28(32)26-18-16-25(23-30)17-19-26/h16-19,24,27-28,30-32H,4-15,20-23H2,1-3H3
InChIKeyGJZAKEQNVANHRN-UHFFFAOYSA-N
XLogP6.23
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
CID 6666847
(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol
CID 98129728
2-(dioctylamino)ethane-1,1-diol
CID 87744502
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
CID 6681468
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
CID 118385579
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520

Frequently Asked Questions

What is the IUPAC name of 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The IUPAC name of 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol (CID 3595074) is 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol.
What is the SMILES notation for 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The canonical SMILES for 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol is CCCCCCCCN(CCCCCCCC)CC(O)C(C)C(O)c1ccc(CO)cc1.
What is the InChIKey of 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
The InChIKey is GJZAKEQNVANHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-4-6-8-10-12-14-20-29(21-15-13-11-9-7-5-2)22-27(31)24(3)28(32)26-18-16-25(23-30)17-19-26/h16-19,24,27-28,30-32H,4-15,20-23H2,1-3H3.
What are the key properties of 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol?
4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol has a molecular weight of 449.72 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol is sourced from PubChem (CID 3595074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).