6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine

C11H12BrCl2NO — CID 107659779

IUPAC6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCNC1CCOc2c(Cl)cc(Br)c(Cl)c21
InChIInChI=1S/C11H12BrCl2NO/c1-2-15-8-3-4-16-11-7(13)5-6(12)10(14)9(8)11/h5,8,15H,2-4H2,1H3
InChIKeyXKQDXWHNGIPQJJ-UHFFFAOYSA-N
MW325.03 g/mol
LogP4.19
Rot. Bonds2

About 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine

6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 107659779) has the molecular formula C11H12BrCl2NO and a molecular weight of 325.03 g/mol. Its IUPAC name is 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID107659779
Molecular FormulaC11H12BrCl2NO
Molecular Weight325.03 g/mol
Exact Mass322.95
IUPAC Name6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCNC1CCOc2c(Cl)cc(Br)c(Cl)c21
InChIInChI=1S/C11H12BrCl2NO/c1-2-15-8-3-4-16-11-7(13)5-6(12)10(14)9(8)11/h5,8,15H,2-4H2,1H3
InChIKeyXKQDXWHNGIPQJJ-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.03
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4,7-dichloro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 107659799
5,7-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 43621790
5-bromo-4,7-dichloro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 107659790
6-chloro-N-ethyl-5,7-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 43512713
6-bromo-N-ethyl-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 63213338
6-bromo-N-ethyl-7-methyl-2,3,7,8,9,10-hexahydrobenzo[h][1,4]benzodioxin-10-amine
CID 115417591
7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417486
5-chloro-N-ethyl-9-methyl-2,3,6,7,8,9-hexahydrobenzo[g][1]benzofuran-6-amine
CID 113425605
5-chloro-N-ethyl-3,6,7,8,9,10-hexahydro-2H-cyclohepta[g][1]benzofuran-6-amine
CID 113425600
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62730255
(4S)-5,6,8-trichloro-3,4-dihydro-2H-chromen-4-ol
CID 79014196
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64720631

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine (CID 107659779) is 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine is CCNC1CCOc2c(Cl)cc(Br)c(Cl)c21.
What is the InChIKey of 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is XKQDXWHNGIPQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO/c1-2-15-8-3-4-16-11-7(13)5-6(12)10(14)9(8)11/h5,8,15H,2-4H2,1H3.
What are the key properties of 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine?
6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 325.03 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-dichloro-N-ethyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 107659779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).