1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine

C15H21NS — CID 105163853

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)C1CSc2ccccc21
InChIInChI=1S/C15H21NS/c1-4-11(2)9-14(16-3)13-10-17-15-8-6-5-7-12(13)15/h5-8,13-14,16H,2,4,9-10H2,1,3H3
InChIKeyZUPTULDOAFMMGZ-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.82
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine (PubChem CID 105163853) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
PubChem CID105163853
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NC)C1CSc2ccccc21
InChIInChI=1S/C15H21NS/c1-4-11(2)9-14(16-3)13-10-17-15-8-6-5-7-12(13)15/h5-8,13-14,16H,2,4,9-10H2,1,3H3
InChIKeyZUPTULDOAFMMGZ-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-3-methylidenepentan-1-amine
CID 66038287
[1-(2,3-dihydro-1-benzothiophen-3-yl)-3-methylbut-3-enyl]hydrazine
CID 105319554
1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 105156258
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105162705
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984074
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 105168842
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105136455
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)-3-methylidenepentyl]hydrazine
CID 106602324
1-cyclohexyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105079433
1-cycloheptyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105176241

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine (CID 105163853) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine is C=C(CC)CC(NC)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine?
The InChIKey is ZUPTULDOAFMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-11(2)9-14(16-3)13-10-17-15-8-6-5-7-12(13)15/h5-8,13-14,16H,2,4,9-10H2,1,3H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 105163853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).