5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine

C13H17BrClNO — CID 64698713

IUPAC5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCCNC1CC(C)(C)Oc2c(Cl)ccc(Br)c21
InChIInChI=1S/C13H17BrClNO/c1-4-16-10-7-13(2,3)17-12-9(15)6-5-8(14)11(10)12/h5-6,10,16H,4,7H2,1-3H3
InChIKeyXUNOQOZBAUOGQQ-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.31
Rot. Bonds2

About 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine

5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 64698713) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID64698713
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCCNC1CC(C)(C)Oc2c(Cl)ccc(Br)c21
InChIInChI=1S/C13H17BrClNO/c1-4-16-10-7-13(2,3)17-12-9(15)6-5-8(14)11(10)12/h5-6,10,16H,4,7H2,1-3H3
InChIKeyXUNOQOZBAUOGQQ-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 64698713) is 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine is CCNC1CC(C)(C)Oc2c(Cl)ccc(Br)c21.
What is the InChIKey of 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is XUNOQOZBAUOGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-4-16-10-7-13(2,3)17-12-9(15)6-5-8(14)11(10)12/h5-6,10,16H,4,7H2,1-3H3.
What are the key properties of 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine?
5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 318.64 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-N-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 64698713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).