2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride

C12H26ClN3O2 — CID 110012457

IUPAC2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCCC(N)C(=O)N1CCN(C(CC)CO)CC1.Cl
InChIInChI=1S/C12H25N3O2.ClH/c1-3-10(9-16)14-5-7-15(8-6-14)12(17)11(13)4-2;/h10-11,16H,3-9,13H2,1-2H3;1H
InChIKeyBSKYDNXQPJPGAN-UHFFFAOYSA-N
MW279.81 g/mol
LogP0.06
Rot. Bonds5

About 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride

2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 110012457) has the molecular formula C12H26ClN3O2 and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID110012457
Molecular FormulaC12H26ClN3O2
Molecular Weight279.81 g/mol
Exact Mass279.17
IUPAC Name2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCCC(N)C(=O)N1CCN(C(CC)CO)CC1.Cl
InChIInChI=1S/C12H25N3O2.ClH/c1-3-10(9-16)14-5-7-15(8-6-14)12(17)11(13)4-2;/h10-11,16H,3-9,13H2,1-2H3;1H
InChIKeyBSKYDNXQPJPGAN-UHFFFAOYSA-N
XLogP0.06
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propan-1-one
CID 110012464
1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]-2,3-dimethylpentan-1-one
CID 110021753
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
1-(4-ethylpiperazin-1-yl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propan-1-one
CID 111489679
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 63341069
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
4,4,4-trifluoro-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one
CID 75391487
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 43252147

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride (CID 110012457) is 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride is CCC(N)C(=O)N1CCN(C(CC)CO)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is BSKYDNXQPJPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2.ClH/c1-3-10(9-16)14-5-7-15(8-6-14)12(17)11(13)4-2;/h10-11,16H,3-9,13H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride?
2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 110012457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).