2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride

C21H26ClNO3 — CID 13375327

IUPAC2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride
SMILESCCOCC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-2-25-15-21(13-23,14-24)22-12-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20;/h3-11,22-24H,2,12-15H2,1H3;1H
InChIKeyBZDHLRHBILCATF-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.26
Rot. Bonds8

About 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride

2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride (PubChem CID 13375327) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride
PubChem CID13375327
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride
SMILESCCOCC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C21H25NO3.ClH/c1-2-25-15-21(13-23,14-24)22-12-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20;/h3-11,22-24H,2,12-15H2,1H3;1H
InChIKeyBZDHLRHBILCATF-UHFFFAOYSA-N
XLogP3.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

773U82 Hydrochloride
CID 3024572
Crisnatol
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CID 57061
1,3-Propanediol, 2-(((1,1'-biphenyl)-4-ylmethyl)amino)-2-methyl-, hydrochloride
CID 149654
2-[2-[[10-[[2-(2-Hydroxyethoxy)ethylamino]methyl]anthracen-9-yl]methylamino]ethoxy]ethanol
CID 13841481
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-((1-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149669
1,3-Propanediol, 2-((2-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149675
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 150409
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride?
The IUPAC name of 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride (CID 13375327) is 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride is CCOCC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl.
What is the InChIKey of 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride?
The InChIKey is BZDHLRHBILCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-2-25-15-21(13-23,14-24)22-12-20-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)20;/h3-11,22-24H,2,12-15H2,1H3;1H.
What are the key properties of 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride?
2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride is sourced from PubChem (CID 13375327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).