2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine

C14H31N3O2S — CID 103520779

IUPAC2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C14H31N3O2S/c1-5-13(12-15)16-7-9-17(10-8-16)20(18,19)11-6-14(2,3)4/h13H,5-12,15H2,1-4H3
InChIKeyVMFSCUVXFBRNMI-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine

2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine (PubChem CID 103520779) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine
PubChem CID103520779
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine
SMILESCCC(CN)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C14H31N3O2S/c1-5-13(12-15)16-7-9-17(10-8-16)20(18,19)11-6-14(2,3)4/h13H,5-12,15H2,1-4H3
InChIKeyVMFSCUVXFBRNMI-UHFFFAOYSA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55200813
2-(4-ethylsulfonylpiperazin-1-yl)pentan-1-amine
CID 63341361
2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]pentanenitrile
CID 103521141
2-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 82839899
1-butan-2-yl-4-(2-fluoroethylsulfonyl)piperazine
CID 130440602
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63341204
4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine
CID 62774468
3-(4-tert-butylsulfonyl-1,4-diazepan-1-yl)pentan-1-amine
CID 63690057
3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pentan-1-amine
CID 43252348
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
CID 63340970
(3R)-1-(3,3-dimethylbutylsulfonyl)piperidin-3-amine
CID 102977594
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 63341069

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine (CID 103520779) is 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine is CCC(CN)N1CCN(S(=O)(=O)CCC(C)(C)C)CC1.
What is the InChIKey of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine?
The InChIKey is VMFSCUVXFBRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-5-13(12-15)16-7-9-17(10-8-16)20(18,19)11-6-14(2,3)4/h13H,5-12,15H2,1-4H3.
What are the key properties of 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine?
2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutylsulfonyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 103520779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).