(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine

C16H16BrNO2 — CID 104945825

IUPAC(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc(C2C[C@H](N)c3ccccc3O2)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-19-15-7-6-10(8-12(15)17)16-9-13(18)11-4-2-3-5-14(11)20-16/h2-8,13,16H,9,18H2,1H3/t13-,16?/m0/s1
InChIKeyBFQRYJJGFFXSQO-KNVGNIICSA-N
MW334.21 g/mol
LogP3.98
Rot. Bonds2

About (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine

(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104945825) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104945825
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc(C2C[C@H](N)c3ccccc3O2)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-19-15-7-6-10(8-12(15)17)16-9-13(18)11-4-2-3-5-14(11)20-16/h2-8,13,16H,9,18H2,1H3/t13-,16?/m0/s1
InChIKeyBFQRYJJGFFXSQO-KNVGNIICSA-N
XLogP3.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114711935
(4R)-2-(3-bromo-4-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944739
5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
CID 104945739
(4R)-2-(2,3-dimethoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104946218
(4R)-2-(2-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104946116
(4S)-2-(2-bromophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944590
(4R)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 105404456
(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 105404455
2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 114709442
2-(4-methoxy-3-methylphenyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114712081
(4R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104946217
(4S)-2-(4-bromophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944586

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine (CID 104945825) is (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine is COc1ccc(C2C[C@H](N)c3ccccc3O2)cc1Br.
What is the InChIKey of (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is BFQRYJJGFFXSQO-KNVGNIICSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-19-15-7-6-10(8-12(15)17)16-9-13(18)11-4-2-3-5-14(11)20-16/h2-8,13,16H,9,18H2,1H3/t13-,16?/m0/s1.
What are the key properties of (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 334.21 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-bromo-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104945825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).