ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

C22H41NO2 — CID 144607941

IUPACethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCC.CCCCCCCCc1ccc(CCC(CO)(CO)NC)cc1
InChIInChI=1S/C20H35NO2.C2H6/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(16-22,17-23)21-2;1-2/h10-13,21-23H,3-9,14-17H2,1-2H3;1-2H3
InChIKeySNACHUHPECLAPJ-UHFFFAOYSA-N
MW351.58 g/mol
LogP4.49
Rot. Bonds13

About ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (PubChem CID 144607941) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Nameethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
PubChem CID144607941
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Nameethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
SMILESCC.CCCCCCCCc1ccc(CCC(CO)(CO)NC)cc1
InChIInChI=1S/C20H35NO2.C2H6/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(16-22,17-23)21-2;1-2/h10-13,21-23H,3-9,14-17H2,1-2H3;1-2H3
InChIKeySNACHUHPECLAPJ-UHFFFAOYSA-N
XLogP4.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
1-butyl-4-nonylbenzene
CID 59545302
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide
CID 171381733
calcium;hydride;4-tetradecylphenol
CID 174582359
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
calcium;hydride;4-octylphenol
CID 173256756

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The IUPAC name of ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol (CID 144607941) is ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is CC.CCCCCCCCc1ccc(CCC(CO)(CO)NC)cc1.
What is the InChIKey of ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
The InChIKey is SNACHUHPECLAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2.C2H6/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(16-22,17-23)21-2;1-2/h10-13,21-23H,3-9,14-17H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol?
ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol has a molecular weight of 351.58 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 144607941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).