(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride

C22H24ClNO2 — CID 86742932

IUPAC(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
SMILESC[C@H](O)[C@@](C)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C22H23NO2.ClH/c1-14(25)22(2,13-24)23-12-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16;/h3-11,14,23-25H,12-13H2,1-2H3;1H/t14-,22+;/m0./s1
InChIKeyQJJIGOCEWHMZRT-ROYXODNVSA-N
MW369.89 g/mol
LogP4.23
Rot. Bonds5

About (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride

(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride (PubChem CID 86742932) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
PubChem CID86742932
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
SMILESC[C@H](O)[C@@](C)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C22H23NO2.ClH/c1-14(25)22(2,13-24)23-12-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16;/h3-11,14,23-25H,12-13H2,1-2H3;1H/t14-,22+;/m0./s1
InChIKeyQJJIGOCEWHMZRT-ROYXODNVSA-N
XLogP4.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.23
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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Related Compounds

773U82 Hydrochloride
CID 3024572
Crisnatol
CID 57062
1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, methanesulfonate (1:1)
CID 57061
1,3-Propanediol, 2-(((1,1'-biphenyl)-4-ylmethyl)amino)-2-methyl-, hydrochloride
CID 149654
1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-((1-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149669
1,3-Propanediol, 2-((2-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 149675
1,3-Propanediol, 2-methyl-2-((4-pyrenylmethyl)amino)-, hydrochloride
CID 150407
1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl-, hydrochloride
CID 150409
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride (CID 86742932) is (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride is C[C@H](O)[C@@](C)(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride?
The InChIKey is QJJIGOCEWHMZRT-ROYXODNVSA-N. The full InChI is InChI=1S/C22H23NO2.ClH/c1-14(25)22(2,13-24)23-12-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16;/h3-11,14,23-25H,12-13H2,1-2H3;1H/t14-,22+;/m0./s1.
What are the key properties of (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride?
(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride is sourced from PubChem (CID 86742932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).