2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol

C23H49NO3 — CID 87300700

IUPAC2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCNCC(CO)(CO)CO
InChIInChI=1S/C23H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-23(20-25,21-26)22-27/h24-27H,2-22H2,1H3
InChIKeyZIDXUQIVUZLFRQ-UHFFFAOYSA-N
MW387.65 g/mol
LogP4.80
Rot. Bonds22

About 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol

2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol (PubChem CID 87300700) has the molecular formula C23H49NO3 and a molecular weight of 387.65 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol
PubChem CID87300700
Molecular FormulaC23H49NO3
Molecular Weight387.65 g/mol
Exact Mass387.37
IUPAC Name2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCNCC(CO)(CO)CO
InChIInChI=1S/C23H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-23(20-25,21-26)22-27/h24-27H,2-22H2,1H3
InChIKeyZIDXUQIVUZLFRQ-UHFFFAOYSA-N
XLogP4.80
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-[(octadecylamino)methyl]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-ethyl-2-[(nonylamino)methyl]butan-1-ol
CID 114164917
2-(tetradecylamino)ethane-1,1,1-triol
CID 54121591
2,2-difluoro-3-(pentylamino)propan-1-ol
CID 106172944
2-methyl-1-(octylamino)propan-2-ol
CID 65103945
2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
CID 106252175
2,2-diethyl-N'-octylpropane-1,3-diamine
CID 115568699
3-[(decylamino)methyl]pentan-3-ol
CID 65111652
4-(dodecylamino)-3,3-dimethylbutan-1-ol
CID 106146657
octane;N-octylnonan-1-amine
CID 145152206
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol (CID 87300700) is 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol is CCCCCCCCCCCCCCCCCCNCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol?
The InChIKey is ZIDXUQIVUZLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-23(20-25,21-26)22-27/h24-27H,2-22H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol has a molecular weight of 387.65 g/mol, XLogP of 4.80, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol is sourced from PubChem (CID 87300700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).