N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine

C14H23NS — CID 114748818

IUPACN-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNCc1csc2c1CCC(C(C)C)C2
InChIInChI=1S/C14H23NS/c1-4-15-8-12-9-16-14-7-11(10(2)3)5-6-13(12)14/h9-11,15H,4-8H2,1-3H3
InChIKeyBHPFLGDRUMHSLA-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.62
Rot. Bonds4

About N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine

N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine (PubChem CID 114748818) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine
PubChem CID114748818
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNCc1csc2c1CCC(C(C)C)C2
InChIInChI=1S/C14H23NS/c1-4-15-8-12-9-16-14-7-11(10(2)3)5-6-13(12)14/h9-11,15H,4-8H2,1-3H3
InChIKeyBHPFLGDRUMHSLA-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine (CID 114748818) is N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine is CCNCc1csc2c1CCC(C(C)C)C2.
What is the InChIKey of N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine?
The InChIKey is BHPFLGDRUMHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-15-8-12-9-16-14-7-11(10(2)3)5-6-13(12)14/h9-11,15H,4-8H2,1-3H3.
What are the key properties of N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine?
N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine has a molecular weight of 237.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 114748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).