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'}

Analyze 2-(benzo[a]anthracen-6-ylmethylamino)-2-methylpropane-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-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol
CID 21273671
2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol
CID 14770225
methanesulfonic acid;2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol
CID 14770226
2-[(12-chlorotetracen-5-yl)methylamino]-2-methylpropane-1,3-diol;methanesulfonic acid
CID 14371431
2-methyl-2-(naphtho[1,2-g][1]benzothiol-2-ylmethylamino)propane-1,3-diol
CID 14770250
methanesulfonic acid;2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
CID 44531666
2-[[2-(2-methoxyethoxy)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol
CID 19738629
2-methyl-2-[(10-methylanthracen-9-yl)methylamino]propane-1,3-diol
CID 13375294
2-(acridin-9-ylmethylamino)-2-methylpropane-1,3-diol;dihydrochloride
CID 14555904
methanesulfonic acid;2-methyl-2-(naphtho[1,2-g][1]benzothiol-5-ylmethylamino)propane-1,3-diol
CID 88514189
3-methyl-3-(naphthalen-1-ylmethylamino)pentan-1-ol
CID 103774843
2-(1-benzofuran-3-ylmethylamino)-2-methylbutan-1-ol
CID 80701889

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).