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

C16H15BrClNO — CID 114708916

IUPAC2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine
SMILESCc1cc(C2CC(N)c3cc(Cl)ccc3O2)ccc1Br
InChIInChI=1S/C16H15BrClNO/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16H,8,19H2,1H3
InChIKeyIYTVRXKTBUCHTA-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.93
Rot. Bonds1

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

2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine (PubChem CID 114708916) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine
PubChem CID114708916
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine
SMILESCc1cc(C2CC(N)c3cc(Cl)ccc3O2)ccc1Br
InChIInChI=1S/C16H15BrClNO/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16H,8,19H2,1H3
InChIKeyIYTVRXKTBUCHTA-UHFFFAOYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 114708908
(4R)-2-(3-bromo-4-fluorophenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 104944930
2-(4-bromo-3-methylphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114709587
6-chloro-2-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114708988
6-bromo-2-(2-bromo-5-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709986
(4S)-6-chloro-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945331
(4R)-6-chloro-2-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945059
2-(4-bromo-3-fluorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 114709782
(4S)-6-chloro-2-(3-chloro-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945215
(4R)-6-bromo-2-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947442
(4S)-6-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945210
(4R)-6-bromo-2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947352

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine (CID 114708916) is 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine is Cc1cc(C2CC(N)c3cc(Cl)ccc3O2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is IYTVRXKTBUCHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-9-6-10(2-4-13(9)17)16-8-14(19)12-7-11(18)3-5-15(12)20-16/h2-7,14,16H,8,19H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine?
2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 352.66 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-6-chloro-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 114708916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).