1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine

C18H27NS — CID 115823570

IUPAC1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1csc2ccccc12)NC
InChIInChI=1S/C18H27NS/c1-4-8-14(9-5-2)17(19-3)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14,17,19H,4-5,8-9,12H2,1-3H3
InChIKeyXKLOYQXQOPGAJG-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.25
Rot. Bonds8

About 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine

1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine (PubChem CID 115823570) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine
PubChem CID115823570
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1csc2ccccc12)NC
InChIInChI=1S/C18H27NS/c1-4-8-14(9-5-2)17(19-3)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14,17,19H,4-5,8-9,12H2,1-3H3
InChIKeyXKLOYQXQOPGAJG-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
1-(1-benzothiophen-3-yl)-3-ethoxy-N,4-dimethylpentan-2-amine
CID 116721185
1-(1-benzothiophen-3-yl)-N-methylhexan-3-amine
CID 63737912
3-(1-benzothiophen-3-yl)-1-cyclopropyl-1-ethoxy-N-methylpropan-2-amine
CID 116723414
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
1-(1-benzothiophen-3-yl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 63736738
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
1-(1-benzothiophen-3-yl)heptan-2-amine
CID 115823990
1-(1-benzothiophen-3-yl)-N,4,4-trimethylpentan-2-amine
CID 63889811
1-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-2-amine
CID 79412102
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine (CID 115823570) is 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine is CCCC(CCC)C(Cc1csc2ccccc12)NC.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine?
The InChIKey is XKLOYQXQOPGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-4-8-14(9-5-2)17(19-3)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14,17,19H,4-5,8-9,12H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine?
1-(1-benzothiophen-3-yl)-N-methyl-3-propylhexan-2-amine has a molecular weight of 289.49 g/mol, XLogP of 5.25, 8 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-methyl-3-propylhexan-2-amine is sourced from PubChem (CID 115823570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).