1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride

C16H24BrClN2OS — CID 119435485

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCSc1ccccc1Br.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-12(18)14-7-4-5-10-19(14)16(20)9-11-21-15-8-3-2-6-13(15)17;/h2-3,6,8,12,14H,4-5,7,9-11,18H2,1H3;1H
InChIKeyQDQYIMRYGIVMBE-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.08
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride (PubChem CID 119435485) has the molecular formula C16H24BrClN2OS and a molecular weight of 407.81 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
PubChem CID119435485
Molecular FormulaC16H24BrClN2OS
Molecular Weight407.81 g/mol
Exact Mass406.05
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCSc1ccccc1Br.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-12(18)14-7-4-5-10-19(14)16(20)9-11-21-15-8-3-2-6-13(15)17;/h2-3,6,8,12,14H,4-5,7,9-11,18H2,1H3;1H
InChIKeyQDQYIMRYGIVMBE-UHFFFAOYSA-N
XLogP4.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
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]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 119436456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 119436820
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride (CID 119435485) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCSc1ccccc1Br.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride?
The InChIKey is QDQYIMRYGIVMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS.ClH/c1-12(18)14-7-4-5-10-19(14)16(20)9-11-21-15-8-3-2-6-13(15)17;/h2-3,6,8,12,14H,4-5,7,9-11,18H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride has a molecular weight of 407.81 g/mol, XLogP of 4.08, 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]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119435485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).