N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine

C15H23NOS — CID 81301169

IUPACN-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)COCCCNC1CSc2ccccc21
InChIInChI=1S/C15H23NOS/c1-12(2)10-17-9-5-8-16-14-11-18-15-7-4-3-6-13(14)15/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3
InChIKeyXYFFLQXRTZNAAZ-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.49
Rot. Bonds7

About N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine

N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 81301169) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID81301169
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)COCCCNC1CSc2ccccc21
InChIInChI=1S/C15H23NOS/c1-12(2)10-17-9-5-8-16-14-11-18-15-7-4-3-6-13(14)15/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3
InChIKeyXYFFLQXRTZNAAZ-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine (CID 81301169) is N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine is CC(C)COCCCNC1CSc2ccccc21.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is XYFFLQXRTZNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12(2)10-17-9-5-8-16-14-11-18-15-7-4-3-6-13(14)15/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3.
What are the key properties of N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine?
N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 265.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 81301169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).