4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine

C16H26N2S — CID 63533513

IUPAC4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCCCCCCCCN1CCSc2ccc(N)cc21
InChIInChI=1S/C16H26N2S/c1-2-3-4-5-6-7-10-18-11-12-19-16-9-8-14(17)13-15(16)18/h8-9,13H,2-7,10-12,17H2,1H3
InChIKeyJBGUOUNFAQMSOZ-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.54
Rot. Bonds7

About 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine

4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 63533513) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID63533513
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCCCCCCCCN1CCSc2ccc(N)cc21
InChIInChI=1S/C16H26N2S/c1-2-3-4-5-6-7-10-18-11-12-19-16-9-8-14(17)13-15(16)18/h8-9,13H,2-7,10-12,17H2,1H3
InChIKeyJBGUOUNFAQMSOZ-UHFFFAOYSA-N
XLogP4.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
CID 66704577
1-heptyl-3,4-dihydro-2H-quinolin-7-amine
CID 62265158
4-[3-(oxolan-2-yl)propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 65162674
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
4-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 55237866
3-(6-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84624242
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
CID 54905395
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540
4-[(2-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104792433

Frequently Asked Questions

What is the IUPAC name of 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine (CID 63533513) is 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine is CCCCCCCCN1CCSc2ccc(N)cc21.
What is the InChIKey of 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is JBGUOUNFAQMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-2-3-4-5-6-7-10-18-11-12-19-16-9-8-14(17)13-15(16)18/h8-9,13H,2-7,10-12,17H2,1H3.
What are the key properties of 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine?
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 278.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 63533513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).