(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine

C17H18BrNO2 — CID 105404455

IUPAC(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc2c(c1)[C@@H](N)CC(c1ccc(C)c(Br)c1)O2
InChIInChI=1S/C17H18BrNO2/c1-10-3-4-11(7-14(10)18)17-9-15(19)13-8-12(20-2)5-6-16(13)21-17/h3-8,15,17H,9,19H2,1-2H3/t15-,17?/m0/s1
InChIKeyAXBLJCDVYBGDGQ-MYJWUSKBSA-N
MW348.24 g/mol
LogP4.29
Rot. Bonds2

About (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine

(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine (PubChem CID 105404455) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
PubChem CID105404455
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
SMILESCOc1ccc2c(c1)[C@@H](N)CC(c1ccc(C)c(Br)c1)O2
InChIInChI=1S/C17H18BrNO2/c1-10-3-4-11(7-14(10)18)17-9-15(19)13-8-12(20-2)5-6-16(13)21-17/h3-8,15,17H,9,19H2,1-2H3/t15-,17?/m0/s1
InChIKeyAXBLJCDVYBGDGQ-MYJWUSKBSA-N
XLogP4.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 105404456
2-(3,4-dimethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709843
(4R)-2-(4-fluoro-3-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946999
(4S)-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946403
2-(4-bromo-5-methylthiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 102846073
(4R)-2-(3-bromo-4-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944739
(4R)-2-(4-chloro-3-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104947108
4-[(4R)-4-amino-6-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-chlorophenol
CID 104946997
(4S)-6-methoxy-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104946910
(4S)-2-(2-bromo-4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946930
2-(4-bromo-3-methylphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114709587
(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-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine (CID 105404455) is (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine is COc1ccc2c(c1)[C@@H](N)CC(c1ccc(C)c(Br)c1)O2.
What is the InChIKey of (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is AXBLJCDVYBGDGQ-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-10-3-4-11(7-14(10)18)17-9-15(19)13-8-12(20-2)5-6-16(13)21-17/h3-8,15,17H,9,19H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of (4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine?
(4S)-2-(3-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 348.24 g/mol, XLogP of 4.29, 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-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 105404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).