1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine

C18H27NS — CID 105021936

IUPAC1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cccc2ccsc12
InChIInChI=1S/C18H27NS/c1-3-5-6-7-11-17(19-13-4-2)16-10-8-9-15-12-14-20-18(15)16/h8-10,12,14,17,19H,3-7,11,13H2,1-2H3
InChIKeyQHZJKLVUYJKAPT-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.91
Rot. Bonds9

About 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine

1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine (PubChem CID 105021936) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine
PubChem CID105021936
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cccc2ccsc12
InChIInChI=1S/C18H27NS/c1-3-5-6-7-11-17(19-13-4-2)16-10-8-9-15-12-14-20-18(15)16/h8-10,12,14,17,19H,3-7,11,13H2,1-2H3
InChIKeyQHZJKLVUYJKAPT-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.91
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-(1-benzothiophen-7-yl)-N-propylpentan-1-amine
CID 81153216
1-(1-benzothiophen-7-yl)-N-methyloctan-1-amine
CID 105022083
N-[1-(1-benzothiophen-7-yl)-2-methylsulfanylethyl]propan-1-amine
CID 81153084
7-octan-2-yl-1-benzothiophene
CID 170009211
1-(1-benzothiophen-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 81153078
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
1-(2,3-dichlorophenyl)-N-propylnonan-1-amine
CID 115835415
1-(1-benzothiophen-7-yl)-N-ethyl-3-methylsulfanylpropan-1-amine
CID 105172818
1-(2-iodophenyl)-N-propylheptan-1-amine
CID 115833162
1-(1-benzothiophen-7-yl)-2-ethoxy-N-propylpentan-1-amine
CID 116718196
1-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine (CID 105021936) is 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine?
The InChIKey is QHZJKLVUYJKAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-3-5-6-7-11-17(19-13-4-2)16-10-8-9-15-12-14-20-18(15)16/h8-10,12,14,17,19H,3-7,11,13H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine?
1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine has a molecular weight of 289.49 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine is sourced from PubChem (CID 105021936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).