(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

C15H25Cl2N3O — CID 119837587

IUPAC(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2cccc(C)c2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-3-14(16)15(19)18-9-7-17(8-10-18)13-6-4-5-12(2)11-13;;/h4-6,11,14H,3,7-10,16H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyCUHCMTQUBKEICH-UTLKBRERSA-N
MW334.29 g/mol
LogP2.22
Rot. Bonds3

About (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119837587) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119837587
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2cccc(C)c2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-3-14(16)15(19)18-9-7-17(8-10-18)13-6-4-5-12(2)11-13;;/h4-6,11,14H,3,7-10,16H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyCUHCMTQUBKEICH-UTLKBRERSA-N
XLogP2.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 24695341
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007958
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
1-[4-(3-aminophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 43461708
(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75494290
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119837587) is (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC[C@H](N)C(=O)N1CCN(c2cccc(C)c2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is CUHCMTQUBKEICH-UTLKBRERSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-3-14(16)15(19)18-9-7-17(8-10-18)13-6-4-5-12(2)11-13;;/h4-6,11,14H,3,7-10,16H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119837587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).