1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine

C17H26N2O2 — CID 65461111

IUPAC1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine
SMILESCC(CCc1ccc2c(c1)OCO2)N1CCNCC1(C)C
InChIInChI=1S/C17H26N2O2/c1-13(19-9-8-18-11-17(19,2)3)4-5-14-6-7-15-16(10-14)21-12-20-15/h6-7,10,13,18H,4-5,8-9,11-12H2,1-3H3
InChIKeyJPOXKTXBXLBJJM-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.42
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine

1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine (PubChem CID 65461111) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine
PubChem CID65461111
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine
SMILESCC(CCc1ccc2c(c1)OCO2)N1CCNCC1(C)C
InChIInChI=1S/C17H26N2O2/c1-13(19-9-8-18-11-17(19,2)3)4-5-14-6-7-15-16(10-14)21-12-20-15/h6-7,10,13,18H,4-5,8-9,11-12H2,1-3H3
InChIKeyJPOXKTXBXLBJJM-UHFFFAOYSA-N
XLogP2.42
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)propan-2-yl]-2,2-dimethylpiperazine
CID 114794773
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
CID 142470151
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
CID 122446387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine (CID 65461111) is 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine is CC(CCc1ccc2c(c1)OCO2)N1CCNCC1(C)C.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine?
The InChIKey is JPOXKTXBXLBJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(19-9-8-18-11-17(19,2)3)4-5-14-6-7-15-16(10-14)21-12-20-15/h6-7,10,13,18H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine?
1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine has a molecular weight of 290.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2-dimethylpiperazine is sourced from PubChem (CID 65461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).