2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol

C20H23NO2 — CID 21273671

IUPAC2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol
SMILESCC(CO)(CCO)NCc1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H23NO2/c1-20(14-23,10-11-22)21-13-16-12-15-6-2-3-7-17(15)19-9-5-4-8-18(16)19/h2-9,12,21-23H,10-11,13-14H2,1H3
InChIKeyLHQZGGYZHWQGNN-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.22
Rot. Bonds6

About 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol

2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol (PubChem CID 21273671) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol.

Molecular Properties

Compound Name2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol
PubChem CID21273671
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol
SMILESCC(CO)(CCO)NCc1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H23NO2/c1-20(14-23,10-11-22)21-13-16-12-15-6-2-3-7-17(15)19-9-5-4-8-18(16)19/h2-9,12,21-23H,10-11,13-14H2,1H3
InChIKeyLHQZGGYZHWQGNN-UHFFFAOYSA-N
XLogP3.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol?
The IUPAC name of 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol (CID 21273671) is 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol.
What is the SMILES notation for 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol?
The canonical SMILES for 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol is CC(CO)(CCO)NCc1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol?
The InChIKey is LHQZGGYZHWQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(14-23,10-11-22)21-13-16-12-15-6-2-3-7-17(15)19-9-5-4-8-18(16)19/h2-9,12,21-23H,10-11,13-14H2,1H3.
What are the key properties of 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol?
2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol has a molecular weight of 309.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(phenanthren-9-ylmethylamino)butane-1,4-diol is sourced from PubChem (CID 21273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).