1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine

C14H21NOS — CID 106601340

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
SMILESCC(C)CCC(N)C1CSc2ccccc2O1
InChIInChI=1S/C14H21NOS/c1-10(2)7-8-11(15)13-9-17-14-6-4-3-5-12(14)16-13/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyPVGZZSWSHCWRTL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.30
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine (PubChem CID 106601340) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
PubChem CID106601340
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
SMILESCC(C)CCC(N)C1CSc2ccccc2O1
InChIInChI=1S/C14H21NOS/c1-10(2)7-8-11(15)13-9-17-14-6-4-3-5-12(14)16-13/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyPVGZZSWSHCWRTL-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
CID 106601203
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 106601247
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601289
1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 105126981
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine (CID 106601340) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine is CC(C)CCC(N)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine?
The InChIKey is PVGZZSWSHCWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)7-8-11(15)13-9-17-14-6-4-3-5-12(14)16-13/h3-6,10-11,13H,7-9,15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine is sourced from PubChem (CID 106601340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).