1-(octadecylamino)butan-2-ol

C22H47NO — CID 174541083

IUPAC1-(octadecylamino)butan-2-ol
SMILESCCCCCCCCCCCCCCCCCCNCC(O)CC
InChIInChI=1S/C22H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)4-2/h22-24H,3-21H2,1-2H3
InChIKeyUQNXVWLQCYPJCK-UHFFFAOYSA-N
MW341.62 g/mol
LogP6.61
Rot. Bonds20

About 1-(octadecylamino)butan-2-ol

1-(octadecylamino)butan-2-ol (PubChem CID 174541083) has the molecular formula C22H47NO and a molecular weight of 341.62 g/mol. Its IUPAC name is 1-(octadecylamino)butan-2-ol.

Molecular Properties

Compound Name1-(octadecylamino)butan-2-ol
PubChem CID174541083
Molecular FormulaC22H47NO
Molecular Weight341.62 g/mol
Exact Mass341.37
IUPAC Name1-(octadecylamino)butan-2-ol
SMILESCCCCCCCCCCCCCCCCCCNCC(O)CC
InChIInChI=1S/C22H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)4-2/h22-24H,3-21H2,1-2H3
InChIKeyUQNXVWLQCYPJCK-UHFFFAOYSA-N
XLogP6.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(butylamino)ethylamino]butan-2-ol
CID 54163788
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
[(2S)-3-(dodecylamino)-2-hydroxypropyl]-trimethylazanium
CID 98153701
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231

Frequently Asked Questions

What is the IUPAC name of 1-(octadecylamino)butan-2-ol?
The IUPAC name of 1-(octadecylamino)butan-2-ol (CID 174541083) is 1-(octadecylamino)butan-2-ol.
What is the SMILES notation for 1-(octadecylamino)butan-2-ol?
The canonical SMILES for 1-(octadecylamino)butan-2-ol is CCCCCCCCCCCCCCCCCCNCC(O)CC.
What is the InChIKey of 1-(octadecylamino)butan-2-ol?
The InChIKey is UQNXVWLQCYPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)4-2/h22-24H,3-21H2,1-2H3.
What are the key properties of 1-(octadecylamino)butan-2-ol?
1-(octadecylamino)butan-2-ol has a molecular weight of 341.62 g/mol, XLogP of 6.61, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecylamino)butan-2-ol is sourced from PubChem (CID 174541083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).