1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine

C17H21NS — CID 105037075

IUPAC1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1csc2ccccc12
InChIInChI=1S/C17H21NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,13,16,18H,4,6,10,12H2,1-2H3
InChIKeyACHGLCWQASZGTA-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.75
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine

1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine (PubChem CID 105037075) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
PubChem CID105037075
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1csc2ccccc12
InChIInChI=1S/C17H21NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,13,16,18H,4,6,10,12H2,1-2H3
InChIKeyACHGLCWQASZGTA-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-3-yl)-N-propylpentan-1-amine
CID 43497176
1-(1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860702
N-[1-(1-benzothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497218
1-(1-benzothiophen-3-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43497197
1-(1-benzothiophen-3-yl)-N-but-2-ynylethane-1,2-diamine
CID 113464571
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
1-(2-methoxyphenyl)-N-propylhex-4-yn-1-amine
CID 113455163
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348
N-[1-(1-benzothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997505
N-[1-benzothiophen-3-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 43497207
methyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699634
ethyl 2-(1-benzothiophen-3-yl)-2-(propylamino)acetate
CID 62699635

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine (CID 105037075) is 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
The InChIKey is ACHGLCWQASZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-3-5-6-10-16(18-12-4-2)15-13-19-17-11-8-7-9-14(15)17/h7-9,11,13,16,18H,4,6,10,12H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine?
1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 105037075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).