1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine

C17H26N2O2 — CID 171305376

IUPAC1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C17H26N2O2/c1-3-13(2)17(19-8-6-18-7-9-19)14-4-5-15-16(12-14)21-11-10-20-15/h4-5,12-13,17-18H,3,6-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyPDRUPQQWTVKEQO-RUINGEJQSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds4

About 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine (PubChem CID 171305376) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine
PubChem CID171305376
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc2c(c1)OCCO2)N1CCNCC1
InChIInChI=1S/C17H26N2O2/c1-3-13(2)17(19-8-6-18-7-9-19)14-4-5-15-16(12-14)21-11-10-20-15/h4-5,12-13,17-18H,3,6-11H2,1-2H3/t13?,17-/m0/s1
InChIKeyPDRUPQQWTVKEQO-RUINGEJQSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylbutyl]piperazine
CID 171304422
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperazine
CID 28798830
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentyl]piperazine
CID 171310993
1-[(1R)-2-methyl-1-naphthalen-2-ylbutyl]piperazine
CID 171304370
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]-1H-indole
CID 171305318
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229
1-[(1R)-1-(furan-3-yl)-2-methylbutyl]piperazine
CID 171304796
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1R)-2-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine
CID 171304812

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine (CID 171305376) is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine is CCC(C)[C@@H](c1ccc2c(c1)OCCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine?
The InChIKey is PDRUPQQWTVKEQO-RUINGEJQSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-13(2)17(19-8-6-18-7-9-19)14-4-5-15-16(12-14)21-11-10-20-15/h4-5,12-13,17-18H,3,6-11H2,1-2H3/t13?,17-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine?
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine has a molecular weight of 290.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutyl]piperazine is sourced from PubChem (CID 171305376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).