1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine

C15H23NS — CID 105126135

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
SMILESCCCCCCC(N)C1CSc2ccccc21
InChIInChI=1S/C15H23NS/c1-2-3-4-5-9-14(16)13-11-17-15-10-7-6-8-12(13)15/h6-8,10,13-14H,2-5,9,11,16H2,1H3
InChIKeyLXFDXVJXMMZFIP-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.17
Rot. Bonds6

About 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine (PubChem CID 105126135) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
PubChem CID105126135
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
SMILESCCCCCCC(N)C1CSc2ccccc21
InChIInChI=1S/C15H23NS/c1-2-3-4-5-9-14(16)13-11-17-15-10-7-6-8-12(13)15/h6-8,10,13-14H,2-5,9,11,16H2,1H3
InChIKeyLXFDXVJXMMZFIP-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 105126981
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
CID 105125987
1-(1,2,3,4-tetrahydronaphthalen-1-yl)decan-1-amine
CID 63418547
1-(2,3-dihydro-1H-inden-1-yl)undecan-1-amine
CID 65403955
1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
CID 105077457
1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
CID 105091464
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(1-methylimidazol-2-yl)ethanamine
CID 105167162
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105181597
2,3-dihydro-1-benzothiophen-3-yl-(3-propyltriazol-4-yl)methanamine
CID 105182209
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105167906
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105151013

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine (CID 105126135) is 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine is CCCCCCC(N)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine?
The InChIKey is LXFDXVJXMMZFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-2-3-4-5-9-14(16)13-11-17-15-10-7-6-8-12(13)15/h6-8,10,13-14H,2-5,9,11,16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 4.17, 6 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)heptan-1-amine is sourced from PubChem (CID 105126135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).