5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol

C16H16BrNO3 — CID 104945739

IUPAC5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
SMILESCOc1ccc(C2C[C@H](N)c3ccc(Br)cc3O2)cc1O
InChIInChI=1S/C16H16BrNO3/c1-20-14-5-2-9(6-13(14)19)15-8-12(18)11-4-3-10(17)7-16(11)21-15/h2-7,12,15,19H,8,18H2,1H3/t12-,15?/m0/s1
InChIKeyUBDRJGVGQQYHCH-SFVWDYPZSA-N
MW350.21 g/mol
LogP3.69
Rot. Bonds2

About 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol

5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol (PubChem CID 104945739) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
PubChem CID104945739
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
SMILESCOc1ccc(C2C[C@H](N)c3ccc(Br)cc3O2)cc1O
InChIInChI=1S/C16H16BrNO3/c1-20-14-5-2-9(6-13(14)19)15-8-12(18)11-4-3-10(17)7-16(11)21-15/h2-7,12,15,19H,8,18H2,1H3/t12-,15?/m0/s1
InChIKeyUBDRJGVGQQYHCH-SFVWDYPZSA-N
XLogP3.69
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-7-bromo-2-(5-bromo-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945420
4-(4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl)-2-fluorophenol
CID 107694178
7-bromo-2-(3-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709292
(4S)-2-(4-bromophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944586
(4R)-7-bromo-2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 104945465
7-bromo-2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 114709213
(4R)-7-bromo-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945558
(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945825
(4R)-7-bromo-2-(4-ethylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945365
(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949593
4-(4-amino-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol
CID 114708803
(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945659

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol (CID 104945739) is 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol is COc1ccc(C2C[C@H](N)c3ccc(Br)cc3O2)cc1O.
What is the InChIKey of 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol?
The InChIKey is UBDRJGVGQQYHCH-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-14-5-2-9(6-13(14)19)15-8-12(18)11-4-3-10(17)7-16(11)21-15/h2-7,12,15,19H,8,18H2,1H3/t12-,15?/m0/s1.
What are the key properties of 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol?
5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol has a molecular weight of 350.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 104945739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).