(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine

C15H23N3O2 — CID 22689438

IUPAC(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
SMILESC[C@H](N)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H23N3O2/c1-12(16)9-17-4-6-18(7-5-17)10-13-2-3-14-15(8-13)20-11-19-14/h2-3,8,12H,4-7,9-11,16H2,1H3/t12-/m0/s1
InChIKeyYRYYRLUYBSUUIJ-LBPRGKRZSA-N
MW277.37 g/mol
LogP0.88
Rot. Bonds4

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine (PubChem CID 22689438) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
PubChem CID22689438
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
SMILESC[C@H](N)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H23N3O2/c1-12(16)9-17-4-6-18(7-5-17)10-13-2-3-14-15(8-13)20-11-19-14/h2-3,8,12H,4-7,9-11,16H2,1H3/t12-/m0/s1
InChIKeyYRYYRLUYBSUUIJ-LBPRGKRZSA-N
XLogP0.88
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propan-2-yloxypyrimidin-5-amine
CID 19152512
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 51113622
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine (CID 22689438) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine is C[C@H](N)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine?
The InChIKey is YRYYRLUYBSUUIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(16)9-17-4-6-18(7-5-17)10-13-2-3-14-15(8-13)20-11-19-14/h2-3,8,12H,4-7,9-11,16H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine?
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine has a molecular weight of 277.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine is sourced from PubChem (CID 22689438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).