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

C19H22ClNO2 — CID 13375280

IUPAC2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C19H21NO2.ClH/c1-19(12-21,13-22)20-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18;/h2-10,20-22H,11-13H2,1H3;1H
InChIKeyPCYIZVAFAVVYGL-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.25
Rot. Bonds5

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

2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride (PubChem CID 13375280) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
PubChem CID13375280
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride
SMILESCC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C19H21NO2.ClH/c1-19(12-21,13-22)20-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18;/h2-10,20-22H,11-13H2,1H3;1H
InChIKeyPCYIZVAFAVVYGL-UHFFFAOYSA-N
XLogP3.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The IUPAC name of 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride (CID 13375280) is 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The canonical SMILES for 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride is CC(CO)(CO)NCc1c2ccccc2cc2ccccc12.Cl.
What is the InChIKey of 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
The InChIKey is PCYIZVAFAVVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.ClH/c1-19(12-21,13-22)20-11-18-16-8-4-2-6-14(16)10-15-7-3-5-9-17(15)18;/h2-10,20-22H,11-13H2,1H3;1H.
What are the key properties of 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride?
2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethylamino)-2-methylpropane-1,3-diol;hydrochloride is sourced from PubChem (CID 13375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).