2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol

C20H23NO2 — CID 13375380

IUPAC2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
SMILESCC(O)C(C)(CO)NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H23NO2/c1-14(23)20(2,13-22)21-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,14,21-23H,12-13H2,1-2H3
InChIKeyMZGAISOHNPKHNG-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.21
Rot. Bonds5

About 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol

2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol (PubChem CID 13375380) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
PubChem CID13375380
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
SMILESCC(O)C(C)(CO)NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H23NO2/c1-14(23)20(2,13-22)21-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,14,21-23H,12-13H2,1-2H3
InChIKeyMZGAISOHNPKHNG-UHFFFAOYSA-N
XLogP3.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.21
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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Related Compounds

(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
CID 88729424
(2R,3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
CID 57191355
(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
CID 86742932
2-(anthracen-9-ylmethylamino)-2-(ethoxymethyl)propane-1,3-diol;hydrochloride
CID 13375327
1-anthracen-9-ylpropan-2-ol
CID 19889136
2-(benzo[f][1]benzothiol-4-ylmethylamino)-5-(dibenzofuran-2-ylmethylamino)-2,5-dimethylhexane-1,3,4,6-tetrol
CID 70475207
2-[[2-(2-methoxyethoxy)anthracen-9-yl]methylamino]-2-methylpropane-1,3-diol
CID 19738629
N-(anthracen-9-ylmethyl)-2-methylpropan-1-amine;hydrochloride
CID 50999583
6-(anthracen-9-ylmethylamino)hexan-1-ol
CID 11404042
1,3-di(anthracen-9-yl)propan-2-ol
CID 14980286
N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine
CID 3629415
1-(anthracen-9-ylmethylamino)-3-methoxypropan-2-ol
CID 111425237

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol?
The IUPAC name of 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol (CID 13375380) is 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol.
What is the SMILES notation for 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol?
The canonical SMILES for 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol is CC(O)C(C)(CO)NCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol?
The InChIKey is MZGAISOHNPKHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14(23)20(2,13-22)21-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,14,21-23H,12-13H2,1-2H3.
What are the key properties of 2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol?
2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol has a molecular weight of 309.41 g/mol, XLogP of 3.21, 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-methylbutane-1,3-diol is sourced from PubChem (CID 13375380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).