1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine

C17H25NOS — CID 107009850

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine
SMILESC=CCCCCCC(NC)C1CSc2ccccc2O1
InChIInChI=1S/C17H25NOS/c1-3-4-5-6-7-10-14(18-2)16-13-20-17-12-9-8-11-15(17)19-16/h3,8-9,11-12,14,16,18H,1,4-7,10,13H2,2H3
InChIKeyXZNDTVVFKYWFJU-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.26
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine (PubChem CID 107009850) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine
PubChem CID107009850
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine
SMILESC=CCCCCCC(NC)C1CSc2ccccc2O1
InChIInChI=1S/C17H25NOS/c1-3-4-5-6-7-10-14(18-2)16-13-20-17-12-9-8-11-15(17)19-16/h3,8-9,11-12,14,16,18H,1,4-7,10,13H2,2H3
InChIKeyXZNDTVVFKYWFJU-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-N-methyl-3-phenylpropan-1-amine
CID 106601463
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
CID 106601563
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylidenepentyl]hydrazine
CID 106602324
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-3-methylidenepentan-1-amine
CID 106601624
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
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)-N-propylpent-4-yn-1-amine
CID 106601729

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine (CID 107009850) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine is C=CCCCCCC(NC)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine?
The InChIKey is XZNDTVVFKYWFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-3-4-5-6-7-10-14(18-2)16-13-20-17-12-9-8-11-15(17)19-16/h3,8-9,11-12,14,16,18H,1,4-7,10,13H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyloct-7-en-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.26, 8 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)-N-methyloct-7-en-1-amine is sourced from PubChem (CID 107009850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).