N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine

C14H23BrN2S — CID 62573736

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
SMILESCC1CC(C)CN(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C14H23BrN2S/c1-11-5-12(2)9-17(8-11)4-3-16-7-14-6-13(15)10-18-14/h6,10-12,16H,3-5,7-9H2,1-2H3
InChIKeyXHAMJGZFWGSSMA-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.58
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine (PubChem CID 62573736) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
PubChem CID62573736
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
SMILESCC1CC(C)CN(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C14H23BrN2S/c1-11-5-12(2)9-17(8-11)4-3-16-7-14-6-13(15)10-18-14/h6,10-12,16H,3-5,7-9H2,1-2H3
InChIKeyXHAMJGZFWGSSMA-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine (CID 62573736) is N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine is CC1CC(C)CN(CCNCc2cc(Br)cs2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine?
The InChIKey is XHAMJGZFWGSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-11-5-12(2)9-17(8-11)4-3-16-7-14-6-13(15)10-18-14/h6,10-12,16H,3-5,7-9H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine has a molecular weight of 331.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 62573736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).