2-(hexadecylamino)ethane-1,1-diol

C18H39NO2 — CID 87604065

IUPAC2-(hexadecylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(20)21/h18-21H,2-17H2,1H3
InChIKeyFFKSQDWRKALCJY-UHFFFAOYSA-N
MW301.51 g/mol
LogP4.37
Rot. Bonds17

About 2-(hexadecylamino)ethane-1,1-diol

2-(hexadecylamino)ethane-1,1-diol (PubChem CID 87604065) has the molecular formula C18H39NO2 and a molecular weight of 301.51 g/mol. Its IUPAC name is 2-(hexadecylamino)ethane-1,1-diol.

Molecular Properties

Compound Name2-(hexadecylamino)ethane-1,1-diol
PubChem CID87604065
Molecular FormulaC18H39NO2
Molecular Weight301.51 g/mol
Exact Mass301.30
IUPAC Name2-(hexadecylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(20)21/h18-21H,2-17H2,1H3
InChIKeyFFKSQDWRKALCJY-UHFFFAOYSA-N
XLogP4.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
CID 175316321
1-(octadecylamino)butan-2-ol
CID 174541083
1-(pentylamino)propan-2-ol
CID 3016247
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylamino)ethane-1,1-diol?
The IUPAC name of 2-(hexadecylamino)ethane-1,1-diol (CID 87604065) is 2-(hexadecylamino)ethane-1,1-diol.
What is the SMILES notation for 2-(hexadecylamino)ethane-1,1-diol?
The canonical SMILES for 2-(hexadecylamino)ethane-1,1-diol is CCCCCCCCCCCCCCCCNCC(O)O.
What is the InChIKey of 2-(hexadecylamino)ethane-1,1-diol?
The InChIKey is FFKSQDWRKALCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(20)21/h18-21H,2-17H2,1H3.
What are the key properties of 2-(hexadecylamino)ethane-1,1-diol?
2-(hexadecylamino)ethane-1,1-diol has a molecular weight of 301.51 g/mol, XLogP of 4.37, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylamino)ethane-1,1-diol is sourced from PubChem (CID 87604065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).