2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H25BrN2S — CID 82690466

IUPAC2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCN(CCNC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C16H25BrN2S/c1-12-5-8-19(9-6-12)10-7-18-14-3-2-4-15-13(14)11-16(17)20-15/h11-12,14,18H,2-10H2,1H3
InChIKeyMBSBRLYDCVYBLP-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.21
Rot. Bonds4

About 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690466) has the molecular formula C16H25BrN2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690466
Molecular FormulaC16H25BrN2S
Molecular Weight357.36 g/mol
Exact Mass356.09
IUPAC Name2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCN(CCNC2CCCc3sc(Br)cc32)CC1
InChIInChI=1S/C16H25BrN2S/c1-12-5-8-19(9-6-12)10-7-18-14-3-2-4-15-13(14)11-16(17)20-15/h11-12,14,18H,2-10H2,1H3
InChIKeyMBSBRLYDCVYBLP-UHFFFAOYSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690466) is 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1CCN(CCNC2CCCc3sc(Br)cc32)CC1.
What is the InChIKey of 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MBSBRLYDCVYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2S/c1-12-5-8-19(9-6-12)10-7-18-14-3-2-4-15-13(14)11-16(17)20-15/h11-12,14,18H,2-10H2,1H3.
What are the key properties of 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 357.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).