(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride

C13H20ClNO2 — CID 70620580

IUPAC(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCN(C)[C@H]1c2ccccc2OC(C)(C)[C@@H]1O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2)12(15)11(14(3)4)9-7-5-6-8-10(9)16-13;/h5-8,11-12,15H,1-4H3;1H/t11-,12+;/m0./s1
InChIKeyXJMCQXGQUYXYMF-ZVWHLABXSA-N
MW257.76 g/mol
LogP2.24
Rot. Bonds1

About (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride

(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride (PubChem CID 70620580) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
PubChem CID70620580
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
SMILESCN(C)[C@H]1c2ccccc2OC(C)(C)[C@@H]1O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2)12(15)11(14(3)4)9-7-5-6-8-10(9)16-13;/h5-8,11-12,15H,1-4H3;1H/t11-,12+;/m0./s1
InChIKeyXJMCQXGQUYXYMF-ZVWHLABXSA-N
XLogP2.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride?
The IUPAC name of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride (CID 70620580) is (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride?
The canonical SMILES for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride is CN(C)[C@H]1c2ccccc2OC(C)(C)[C@@H]1O.Cl.
What is the InChIKey of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride?
The InChIKey is XJMCQXGQUYXYMF-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-13(2)12(15)11(14(3)4)9-7-5-6-8-10(9)16-13;/h5-8,11-12,15H,1-4H3;1H/t11-,12+;/m0./s1.
What are the key properties of (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride?
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride is sourced from PubChem (CID 70620580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).