7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol

C20H24BrNO3 — CID 46178927

IUPAC7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
SMILESCOc1cc2c(cc1Br)OC(C)(C)C(O)C2NCCc1ccccc1
InChIInChI=1S/C20H24BrNO3/c1-20(2)19(23)18(22-10-9-13-7-5-4-6-8-13)14-11-17(24-3)15(21)12-16(14)25-20/h4-8,11-12,18-19,22-23H,9-10H2,1-3H3
InChIKeyHOJMVCUAZYCFDW-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.86
Rot. Bonds5

About 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol

7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol (PubChem CID 46178927) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
PubChem CID46178927
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
SMILESCOc1cc2c(cc1Br)OC(C)(C)C(O)C2NCCc1ccccc1
InChIInChI=1S/C20H24BrNO3/c1-20(2)19(23)18(22-10-9-13-7-5-4-6-8-13)14-11-17(24-3)15(21)12-16(14)25-20/h4-8,11-12,18-19,22-23H,9-10H2,1-3H3
InChIKeyHOJMVCUAZYCFDW-UHFFFAOYSA-N
XLogP3.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol with MolForge

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 168276542
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
CID 168297263
1-[1-(4-Bromophenyl)propylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4876999
(2S)-1-[(8-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-3-methoxypropan-2-ol
CID 121526104
4-[(3-Bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 22149164
(3R,4S)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 54146867
5-HT2A receptor agonist-3
CID 60208938
(3S,4R)-4-[(3-bromo-4-fluorophenyl)methylamino]-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 67620198
trans-2-(2,5-Dimethoxy-4-bromobenzyl)-6-(2-methoxyphenyl)piperidine
CID 129846205
4-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-2-fluorophenol
CID 107694192
3-[7-bromo-4-(methylamino)-3,4-dihydro-2H-chromen-2-yl]-5-fluorophenol
CID 114711678
8-[(4-Bromophenyl)methoxy]-1,2,3,4-tetrahydroisoquinolin-4-ol
CID 166625549

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The IUPAC name of 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol (CID 46178927) is 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The canonical SMILES for 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol is COc1cc2c(cc1Br)OC(C)(C)C(O)C2NCCc1ccccc1.
What is the InChIKey of 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The InChIKey is HOJMVCUAZYCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-20(2)19(23)18(22-10-9-13-7-5-4-6-8-13)14-11-17(24-3)15(21)12-16(14)25-20/h4-8,11-12,18-19,22-23H,9-10H2,1-3H3.
What are the key properties of 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol has a molecular weight of 406.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 46178927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).