1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride

C15H24BrClN2OS — CID 119437402

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCc1ccc(Br)s1.Cl
InChIInChI=1S/C15H23BrN2OS.ClH/c1-11(17)13-6-2-3-10-18(13)15(19)7-4-5-12-8-9-14(16)20-12;/h8-9,11,13H,2-7,10,17H2,1H3;1H
InChIKeySHHFNTWBJQHTOB-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride (PubChem CID 119437402) has the molecular formula C15H24BrClN2OS and a molecular weight of 395.79 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
PubChem CID119437402
Molecular FormulaC15H24BrClN2OS
Molecular Weight395.79 g/mol
Exact Mass394.05
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCc1ccc(Br)s1.Cl
InChIInChI=1S/C15H23BrN2OS.ClH/c1-11(17)13-6-2-3-10-18(13)15(19)7-4-5-12-8-9-14(16)20-12;/h8-9,11,13H,2-7,10,17H2,1H3;1H
InChIKeySHHFNTWBJQHTOB-UHFFFAOYSA-N
XLogP3.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone;hydrochloride
CID 119437719
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(5-chlorothiophen-2-yl)propan-1-one;hydrochloride
CID 119435553
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 55169920
1-[2-(aminomethyl)piperidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one;hydrochloride
CID 119469364
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119437750
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride (CID 119437402) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCCc1ccc(Br)s1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride?
The InChIKey is SHHFNTWBJQHTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS.ClH/c1-11(17)13-6-2-3-10-18(13)15(19)7-4-5-12-8-9-14(16)20-12;/h8-9,11,13H,2-7,10,17H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride has a molecular weight of 395.79 g/mol, XLogP of 3.98, 5 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]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119437402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).