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

C14H22BrClN2OS — CID 119520974

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCN(C(=O)CCc2cc(Br)cs2)CC1.Cl
InChIInChI=1S/C14H21BrN2OS.ClH/c1-10(16)11-4-6-17(7-5-11)14(18)3-2-13-8-12(15)9-19-13;/h8-11H,2-7,16H2,1H3;1H
InChIKeyWNUPCFIAVWUUPB-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.45
Rot. Bonds4

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

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride (PubChem CID 119520974) has the molecular formula C14H22BrClN2OS and a molecular weight of 381.77 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride
PubChem CID119520974
Molecular FormulaC14H22BrClN2OS
Molecular Weight381.77 g/mol
Exact Mass380.03
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride
SMILESCC(N)C1CCN(C(=O)CCc2cc(Br)cs2)CC1.Cl
InChIInChI=1S/C14H21BrN2OS.ClH/c1-10(16)11-4-6-17(7-5-11)14(18)3-2-13-8-12(15)9-19-13;/h8-11H,2-7,16H2,1H3;1H
InChIKeyWNUPCFIAVWUUPB-UHFFFAOYSA-N
XLogP3.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119413521
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119437750
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanamine
CID 63594782
3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493881
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-[4-(1-aminoethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119519452
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
CID 115277144
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119517359

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride (CID 119520974) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride is CC(N)C1CCN(C(=O)CCc2cc(Br)cs2)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride?
The InChIKey is WNUPCFIAVWUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS.ClH/c1-10(16)11-4-6-17(7-5-11)14(18)3-2-13-8-12(15)9-19-13;/h8-11H,2-7,16H2,1H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride has a molecular weight of 381.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119520974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).