8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C15H22BrNOS — CID 105356740

IUPAC8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(OC)ccc(Br)c2CSC1CC
InChIInChI=1S/C15H22BrNOS/c1-4-8-17-15-13(5-2)19-9-10-11(16)6-7-12(18-3)14(10)15/h6-7,13,15,17H,4-5,8-9H2,1-3H3
InChIKeyBXUVJNRTBFWENS-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.52
Rot. Bonds5

About 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356740) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356740
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(OC)ccc(Br)c2CSC1CC
InChIInChI=1S/C15H22BrNOS/c1-4-8-17-15-13(5-2)19-9-10-11(16)6-7-12(18-3)14(10)15/h6-7,13,15,17H,4-5,8-9H2,1-3H3
InChIKeyBXUVJNRTBFWENS-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889660
(5R)-9-bromo-6-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887754
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356700
8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356884
8-bromo-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737652
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157
2-ethyl-5-methoxy-N-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64661833

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356740) is 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2c(OC)ccc(Br)c2CSC1CC.
What is the InChIKey of 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is BXUVJNRTBFWENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-4-8-17-15-13(5-2)19-9-10-11(16)6-7-12(18-3)14(10)15/h6-7,13,15,17H,4-5,8-9H2,1-3H3.
What are the key properties of 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 344.32 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).