N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H23NS — CID 63476351

IUPACN-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CCNC1CCCc2sccc21)c1ccccc1
InChIInChI=1S/C18H23NS/c1-14(15-6-3-2-4-7-15)10-12-19-17-8-5-9-18-16(17)11-13-20-18/h2-4,6-7,11,13-14,17,19H,5,8-10,12H2,1H3
InChIKeyBWFOAPBRIQLTIL-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.91
Rot. Bonds5

About N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 63476351) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID63476351
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CCNC1CCCc2sccc21)c1ccccc1
InChIInChI=1S/C18H23NS/c1-14(15-6-3-2-4-7-15)10-12-19-17-8-5-9-18-16(17)11-13-20-18/h2-4,6-7,11,13-14,17,19H,5,8-10,12H2,1H3
InChIKeyBWFOAPBRIQLTIL-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 63476351) is N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(CCNC1CCCc2sccc21)c1ccccc1.
What is the InChIKey of N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is BWFOAPBRIQLTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-14(15-6-3-2-4-7-15)10-12-19-17-8-5-9-18-16(17)11-13-20-18/h2-4,6-7,11,13-14,17,19H,5,8-10,12H2,1H3.
What are the key properties of N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 285.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 63476351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).