1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride

C21H28ClNO3 — CID 3046431

IUPAC1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNCC(O)COc1ccc2c(c1)OC(C)(C)CC2c1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-21(2)12-19(15-7-5-4-6-8-15)18-10-9-17(11-20(18)25-21)24-14-16(23)13-22-3;/h4-11,16,19,22-23H,12-14H2,1-3H3;1H
InChIKeyBSFPPUSJIGAFKU-UHFFFAOYSA-N
MW377.91 g/mol
LogP3.76
Rot. Bonds6

About 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride

1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride (PubChem CID 3046431) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride
PubChem CID3046431
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride
SMILESCNCC(O)COc1ccc2c(c1)OC(C)(C)CC2c1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-21(2)12-19(15-7-5-4-6-8-15)18-10-9-17(11-20(18)25-21)24-14-16(23)13-22-3;/h4-11,16,19,22-23H,12-14H2,1-3H3;1H
InChIKeyBSFPPUSJIGAFKU-UHFFFAOYSA-N
XLogP3.76
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride (CID 3046431) is 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride is CNCC(O)COc1ccc2c(c1)OC(C)(C)CC2c1ccccc1.Cl.
What is the InChIKey of 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride?
The InChIKey is BSFPPUSJIGAFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-21(2)12-19(15-7-5-4-6-8-15)18-10-9-17(11-20(18)25-21)24-14-16(23)13-22-3;/h4-11,16,19,22-23H,12-14H2,1-3H3;1H.
What are the key properties of 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride?
1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 3046431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).