2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C16H29N3S — CID 62554063

IUPAC2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCC(CN(C)C)CC2)s1
InChIInChI=1S/C16H29N3S/c1-14-4-5-16(20-14)12-17-8-11-19-9-6-15(7-10-19)13-18(2)3/h4-5,15,17H,6-13H2,1-3H3
InChIKeyRCYABHNUHQZJST-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.42
Rot. Bonds7

About 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 62554063) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID62554063
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCC(CN(C)C)CC2)s1
InChIInChI=1S/C16H29N3S/c1-14-4-5-16(20-14)12-17-8-11-19-9-6-15(7-10-19)13-18(2)3/h4-5,15,17H,6-13H2,1-3H3
InChIKeyRCYABHNUHQZJST-UHFFFAOYSA-N
XLogP2.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 62554063) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCN2CCC(CN(C)C)CC2)s1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is RCYABHNUHQZJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-14-4-5-16(20-14)12-17-8-11-19-9-6-15(7-10-19)13-18(2)3/h4-5,15,17H,6-13H2,1-3H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 295.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62554063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).