2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol

C23H23NO2 — CID 21282422

IUPAC2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccccc2c2cc3ccccc3cc12
InChIInChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-19-10-18-8-4-5-9-20(18)22-12-17-7-3-2-6-16(17)11-21(19)22/h2-12,24-26H,13-15H2,1H3
InChIKeyJAOIVDKWSLKKGD-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.98
Rot. Bonds5

About 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol

2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol (PubChem CID 21282422) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol
PubChem CID21282422
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccccc2c2cc3ccccc3cc12
InChIInChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-19-10-18-8-4-5-9-20(18)22-12-17-7-3-2-6-16(17)11-21(19)22/h2-12,24-26H,13-15H2,1H3
InChIKeyJAOIVDKWSLKKGD-UHFFFAOYSA-N
XLogP3.98
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol (CID 21282422) is 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cc2ccccc2c2cc3ccccc3cc12.
What is the InChIKey of 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol?
The InChIKey is JAOIVDKWSLKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-19-10-18-8-4-5-9-20(18)22-12-17-7-3-2-6-16(17)11-21(19)22/h2-12,24-26H,13-15H2,1H3.
What are the key properties of 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol?
2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol has a molecular weight of 345.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 21282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).