N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine

C17H25NOS — CID 106601791

IUPACN-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCC1)C1CSc2ccccc2O1
InChIInChI=1S/C17H25NOS/c1-2-11-18-17(13-7-3-4-8-13)15-12-20-16-10-6-5-9-14(16)19-15/h5-6,9-10,13,15,17-18H,2-4,7-8,11-12H2,1H3
InChIKeyRDVIOOVINLSXAR-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.10
Rot. Bonds5

About N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine

N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine (PubChem CID 106601791) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
PubChem CID106601791
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCCC1)C1CSc2ccccc2O1
InChIInChI=1S/C17H25NOS/c1-2-11-18-17(13-7-3-4-8-13)15-12-20-16-10-6-5-9-14(16)19-15/h5-6,9-10,13,15,17-18H,2-4,7-8,11-12H2,1H3
InChIKeyRDVIOOVINLSXAR-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cycloheptyl(2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 82932855
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
CID 106601729
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methoxy-2-methyl-N-propylbutan-1-amine
CID 106601790
2,3-dihydro-1,4-benzoxathiin-2-yl-(3-ethylcyclohexyl)methanol
CID 106601084
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
CID 106601595
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
CID 106601624

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine (CID 106601791) is N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine is CCCNC(C1CCCC1)C1CSc2ccccc2O1.
What is the InChIKey of N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine?
The InChIKey is RDVIOOVINLSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-11-18-17(13-7-3-4-8-13)15-12-20-16-10-6-5-9-14(16)19-15/h5-6,9-10,13,15,17-18H,2-4,7-8,11-12H2,1H3.
What are the key properties of N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine?
N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106601791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).