1-anthracen-9-yl-3-(methylamino)propane-1,2-diol

C18H19NO2 — CID 171858963

IUPAC1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H19NO2/c1-19-11-16(20)18(21)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10,16,18-21H,11H2,1H3
InChIKeyZTEGKCBTFSQPAC-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.61
Rot. Bonds4

About 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol

1-anthracen-9-yl-3-(methylamino)propane-1,2-diol (PubChem CID 171858963) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
PubChem CID171858963
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H19NO2/c1-19-11-16(20)18(21)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10,16,18-21H,11H2,1H3
InChIKeyZTEGKCBTFSQPAC-UHFFFAOYSA-N
XLogP2.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.61
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

3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034
4-anthracen-9-yl-3,4-dihydroxybutanamide
CID 171900199
3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171859151
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
CID 171260723
1-(4-chloro-2,6-difluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859147
1-isoquinolin-5-yl-3-(methylamino)propane-1,2-diol
CID 171858165
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol (CID 171858963) is 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol?
The InChIKey is ZTEGKCBTFSQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-19-11-16(20)18(21)17-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)17/h2-10,16,18-21H,11H2,1H3.
What are the key properties of 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol?
1-anthracen-9-yl-3-(methylamino)propane-1,2-diol has a molecular weight of 281.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).