[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

C18H26N2S — CID 114597100

IUPAC[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1CC(C)C(C)N(Cc2c(CN)sc3ccccc23)C1
InChIInChI=1S/C18H26N2S/c1-12-8-13(2)14(3)20(10-12)11-16-15-6-4-5-7-17(15)21-18(16)9-19/h4-7,12-14H,8-11,19H2,1-3H3
InChIKeyYZSDPXJDLXMXQQ-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.23
Rot. Bonds3

About [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 114597100) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID114597100
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCC1CC(C)C(C)N(Cc2c(CN)sc3ccccc23)C1
InChIInChI=1S/C18H26N2S/c1-12-8-13(2)14(3)20(10-12)11-16-15-6-4-5-7-17(15)21-18(16)9-19/h4-7,12-14H,8-11,19H2,1-3H3
InChIKeyYZSDPXJDLXMXQQ-UHFFFAOYSA-N
XLogP4.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (CID 114597100) is [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is CC1CC(C)C(C)N(Cc2c(CN)sc3ccccc23)C1.
What is the InChIKey of [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is YZSDPXJDLXMXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-12-8-13(2)14(3)20(10-12)11-16-15-6-4-5-7-17(15)21-18(16)9-19/h4-7,12-14H,8-11,19H2,1-3H3.
What are the key properties of [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 302.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 114597100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).