N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine

C16H25NS — CID 113287462

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
SMILESCC(C)CCCCNCC1CSc2ccccc21
InChIInChI=1S/C16H25NS/c1-13(2)7-5-6-10-17-11-14-12-18-16-9-4-3-8-15(14)16/h3-4,8-9,13-14,17H,5-7,10-12H2,1-2H3
InChIKeyALUIIFHTQWZKCX-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.29
Rot. Bonds7

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine (PubChem CID 113287462) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
PubChem CID113287462
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
SMILESCC(C)CCCCNCC1CSc2ccccc21
InChIInChI=1S/C16H25NS/c1-13(2)7-5-6-10-17-11-14-12-18-16-9-4-3-8-15(14)16/h3-4,8-9,13-14,17H,5-7,10-12H2,1-2H3
InChIKeyALUIIFHTQWZKCX-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine (CID 113287462) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine is CC(C)CCCCNCC1CSc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine?
The InChIKey is ALUIIFHTQWZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)7-5-6-10-17-11-14-12-18-16-9-4-3-8-15(14)16/h3-4,8-9,13-14,17H,5-7,10-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine is sourced from PubChem (CID 113287462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).