3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine

C12H17BrN2S — CID 84644616

IUPAC3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
SMILESCC1CN(CCCN)c2ccc(Br)cc2S1
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(6-2-5-14)11-4-3-10(13)7-12(11)16-9/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyYKRFQYJTTOEPLU-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.10
Rot. Bonds3

About 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine

3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine (PubChem CID 84644616) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
PubChem CID84644616
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
SMILESCC1CN(CCCN)c2ccc(Br)cc2S1
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(6-2-5-14)11-4-3-10(13)7-12(11)16-9/h3-4,7,9H,2,5-6,8,14H2,1H3
InChIKeyYKRFQYJTTOEPLU-UHFFFAOYSA-N
XLogP3.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84628593
2-amino-1-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84644600
2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84644650
2-(2,6,7-trimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 84628583
3-amino-1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84645577
2-(7-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)ethanamine
CID 84645730
5-bromo-3-methyl-1-propyl-2,3-dihydroindole
CID 83960311
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84642609
1-(3-aminopropyl)-4-(4-bromophenyl)-3-methylimidazolidin-2-one
CID 116981441
3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine
CID 139346507
2-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84629693
N-(4-bromo-2-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 20907195

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The IUPAC name of 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine (CID 84644616) is 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The canonical SMILES for 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine is CC1CN(CCCN)c2ccc(Br)cc2S1.
What is the InChIKey of 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
The InChIKey is YKRFQYJTTOEPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-8-15(6-2-5-14)11-4-3-10(13)7-12(11)16-9/h3-4,7,9H,2,5-6,8,14H2,1H3.
What are the key properties of 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine?
3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine has a molecular weight of 301.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine is sourced from PubChem (CID 84644616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).