1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one

C14H21BrN2OS — CID 119437750

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C14H21BrN2OS/c1-10(16)13-4-2-3-7-17(13)14(18)6-5-12-8-11(15)9-19-12/h8-10,13H,2-7,16H2,1H3
InChIKeyXSSNGQUVCFZKCI-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one (PubChem CID 119437750) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
PubChem CID119437750
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C14H21BrN2OS/c1-10(16)13-4-2-3-7-17(13)14(18)6-5-12-8-11(15)9-19-12/h8-10,13H,2-7,16H2,1H3
InChIKeyXSSNGQUVCFZKCI-UHFFFAOYSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one (CID 119437750) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one is CC(N)C1CCCCN1C(=O)CCc1cc(Br)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one?
The InChIKey is XSSNGQUVCFZKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-10(16)13-4-2-3-7-17(13)14(18)6-5-12-8-11(15)9-19-12/h8-10,13H,2-7,16H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one has a molecular weight of 345.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one is sourced from PubChem (CID 119437750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).