(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

C14H23Cl2N3O2 — CID 75494290

IUPAC(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2ccccc2O)CC1.Cl.Cl
InChIInChI=1S/C14H21N3O2.2ClH/c1-2-11(15)14(19)17-9-7-16(8-10-17)12-5-3-4-6-13(12)18;;/h3-6,11,18H,2,7-10,15H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyOHPYQQJJTKIAGP-IDMXKUIJSA-N
MW336.26 g/mol
LogP1.62
Rot. Bonds3

About (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 75494290) has the molecular formula C14H23Cl2N3O2 and a molecular weight of 336.26 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID75494290
Molecular FormulaC14H23Cl2N3O2
Molecular Weight336.26 g/mol
Exact Mass335.12
IUPAC Name(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2ccccc2O)CC1.Cl.Cl
InChIInChI=1S/C14H21N3O2.2ClH/c1-2-11(15)14(19)17-9-7-16(8-10-17)12-5-3-4-6-13(12)18;;/h3-6,11,18H,2,7-10,15H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyOHPYQQJJTKIAGP-IDMXKUIJSA-N
XLogP1.62
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 54868660
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119827734
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 62473038
4-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 80542807
2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
(2R)-1-(4-ethylpiperazin-1-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 8528679
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
2-(ethylamino)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 60672816
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307
3-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 75494290) is (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC[C@H](N)C(=O)N1CCN(c2ccccc2O)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is OHPYQQJJTKIAGP-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H21N3O2.2ClH/c1-2-11(15)14(19)17-9-7-16(8-10-17)12-5-3-4-6-13(12)18;;/h3-6,11,18H,2,7-10,15H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 336.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 75494290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).