N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine

C18H28N2S — CID 79214950

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1CC1CSc2ccccc21
InChIInChI=1S/C18H28N2S/c1-14(2)19-11-16-7-5-6-10-20(16)12-15-13-21-18-9-4-3-8-17(15)18/h3-4,8-9,14-16,19H,5-7,10-13H2,1-2H3
InChIKeyUCSMHHFDQFMNEK-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.73
Rot. Bonds5

About N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine (PubChem CID 79214950) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
PubChem CID79214950
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1CC1CSc2ccccc21
InChIInChI=1S/C18H28N2S/c1-14(2)19-11-16-7-5-6-10-20(16)12-15-13-21-18-9-4-3-8-17(15)18/h3-4,8-9,14-16,19H,5-7,10-13H2,1-2H3
InChIKeyUCSMHHFDQFMNEK-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine (CID 79214950) is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine is CC(C)NCC1CCCCN1CC1CSc2ccccc21.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine?
The InChIKey is UCSMHHFDQFMNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-14(2)19-11-16-7-5-6-10-20(16)12-15-13-21-18-9-4-3-8-17(15)18/h3-4,8-9,14-16,19H,5-7,10-13H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine?
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine has a molecular weight of 304.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 79214950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).