6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C15H22BrNOS — CID 82889660

IUPAC6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CC(C)SCc2c(OC)ccc(Br)c21
InChIInChI=1S/C15H22BrNOS/c1-4-7-17-13-8-10(2)19-9-11-14(18-3)6-5-12(16)15(11)13/h5-6,10,13,17H,4,7-9H2,1-3H3
InChIKeyIBYJJABGAUAZJI-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.52
Rot. Bonds4

About 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889660) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889660
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CC(C)SCc2c(OC)ccc(Br)c21
InChIInChI=1S/C15H22BrNOS/c1-4-7-17-13-8-10(2)19-9-11-14(18-3)6-5-12(16)15(11)13/h5-6,10,13,17H,4,7-9H2,1-3H3
InChIKeyIBYJJABGAUAZJI-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889660) is 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCCNC1CC(C)SCc2c(OC)ccc(Br)c21.
What is the InChIKey of 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is IBYJJABGAUAZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-4-7-17-13-8-10(2)19-9-11-14(18-3)6-5-12(16)15(11)13/h5-6,10,13,17H,4,7-9H2,1-3H3.
What are the key properties of 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 344.32 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methoxy-3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).