2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

C16H27Cl2N3O2 — CID 75513891

IUPAC2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)C(N)C(=O)N1CCN(c2ccc(O)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-16(2,3)14(17)15(21)19-10-8-18(9-11-19)12-4-6-13(20)7-5-12;;/h4-7,14,20H,8-11,17H2,1-3H3;2*1H
InChIKeyHAWHPBCFXFYQJF-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.26
Rot. Bonds2

About 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride

2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (PubChem CID 75513891) has the molecular formula C16H27Cl2N3O2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
PubChem CID75513891
Molecular FormulaC16H27Cl2N3O2
Molecular Weight364.32 g/mol
Exact Mass363.15
IUPAC Name2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
SMILESCC(C)(C)C(N)C(=O)N1CCN(c2ccc(O)cc2)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-16(2,3)14(17)15(21)19-10-8-18(9-11-19)12-4-6-13(20)7-5-12;;/h4-7,14,20H,8-11,17H2,1-3H3;2*1H
InChIKeyHAWHPBCFXFYQJF-UHFFFAOYSA-N
XLogP2.26
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119826928
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868636
(2S)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methylpentan-1-one
CID 61173212
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119848044
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
(2S)-2-amino-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119851692
4-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75415581
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
2-amino-3,3-dimethyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 76894907

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride (CID 75513891) is 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is CC(C)(C)C(N)C(=O)N1CCN(c2ccc(O)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
The InChIKey is HAWHPBCFXFYQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.2ClH/c1-16(2,3)14(17)15(21)19-10-8-18(9-11-19)12-4-6-13(20)7-5-12;;/h4-7,14,20H,8-11,17H2,1-3H3;2*1H.
What are the key properties of 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride?
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride has a molecular weight of 364.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 75513891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).