1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride

C15H24BrClN2O2S — CID 119663511

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Br)s1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17;/h3-4,11-12H,2,5-10,17H2,1H3;1H
InChIKeyGGOJWDJPTXWDKE-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride (PubChem CID 119663511) has the molecular formula C15H24BrClN2O2S and a molecular weight of 411.79 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
PubChem CID119663511
Molecular FormulaC15H24BrClN2O2S
Molecular Weight411.79 g/mol
Exact Mass410.04
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Br)s1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17;/h3-4,11-12H,2,5-10,17H2,1H3;1H
InChIKeyGGOJWDJPTXWDKE-UHFFFAOYSA-N
XLogP3.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.39
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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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one
CID 119662290
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119662698
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
[4-(3-aminopropoxy)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 79734997
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 119663139
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride (CID 119663511) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Br)s1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride?
The InChIKey is GGOJWDJPTXWDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S.ClH/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17;/h3-4,11-12H,2,5-10,17H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride has a molecular weight of 411.79 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119663511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).